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L-Alanine(CAS No. 56-41-7)

L-Alanine C3H7NO2 (cas 56-41-7) Molecular Structure

56-41-7 Structure

Identification and Related Records

【Name】
L-Alanine
【CAS Registry number】
56-41-7
【Synonyms】
L-alanine-12C3
2-Aminopropanoic Acid
H-Ala-OH~L-2-Aminopropionic acid
Ala
2-Amino-Propionic Acid
【EINECS(EC#)】
200-273-8
【Molecular Formula】
C3H7NO2 (Products with the same molecular formula)
【Molecular Weight】
89.09
【Inchi】
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
【Canonical SMILES】
CC(C(=O)O)N
【Isomers smiles】
C[C@@H](C(=O)O)N
【MOL File】
56-41-7.mol

Chemical and Physical Properties

【Appearance】
White crystalline powder
【Density】
1.161 g/cm3
【Melting Point】
314-316℃
【Boiling Point】
212.9 °C at 760 mmHg
【Flash Point】
82.6 °C
【Alpha】
14.5 o (C=10,6N HCL,DRY SUB.)
【Water】
166.5 g/L (25℃)
【Solubilities】
166.5 g/L (25 oC) in water
【Color/Form】
Orthorhombic crystals from water
White crystalline powder
【Stability】
Stable. Incompatible with strong oxidizing agents.
【HS Code】
29224995
【Storage temp】
Store at RT.
【Spectral properties】
Specific optical rotation= +2.42 deg for D-sodium line at 25 deg C (c = 10 in H2O); +13.7 deg for D sodium line at 25 deg C (c = 2.063 in 6N HCl)
SPECIFIC OPTICAL ROTATION: +2.8 DEG @ 25 DEG C/D (WATER, CONCN= 6%); SPECIFIC OPTICAL ROTATION: +9.55 DEG @ 25 DEG C/D (HYDROCHLORIC ACID)
MASS: 30598 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
IR: 164 (Sadtler Research Laboratories IR grating collection)
UV: 2-10 (Phillip et al., Organic Electronic Spectral Data, John Wiley and Sons, New York)
Raman: 425 (Sadtler Research Laboratories spectral collection)
H1 NMR: 7553 (Sadtler Research Laboratories spectral collection)
C13 NMR: 36 (Johnson and Jankowski, Carbon-13 NMR Spectra, John Wiley and Sons, New York)
【Computed Properties】
Molecular Weight:89.09318 [g/mol]
Molecular Formula:C3H7NO2
XLogP3:-3
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:89.047678
MonoIsotopic Mass:89.047678
Topological Polar Surface Area:63.3
Heavy Atom Count:6
Formal Charge:0
Complexity:61.8
Isotope Atom Count:0
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
36/37/38
【Safety Statements 】
S24/25
【HazardClass】
IRRITANT
【Safety】

Hazard Codes of L-Alanine (CAS NO.56-41-7):?Xi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26?
S24/25:Avoid contact with skin and eyes.?
S36:Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: AY2990000
F: 10
HazardClass: IRRITANT
HS Code: 29224995

【Formulations/Preparations】
GRADES: REAGENT; TECHNICAL.
Reagent grade; USP and FCC grades
【Exposure Standards and Regulations】
L-Alanine is a food additive permitted for direct addition to food for human consumption, as long as 1) the quantity of the substance added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) any substance intended for use in or on food is of appropriate food grade and is prepared and handled as a food ingredient.
【Specification】

? L-Alanine ,?its cas register number is 56-41-7. It also can be called? (S)-2-Aminopropanoic acid ; (S)-2-Aminopropionsaeure ; (S)-Alanine ; (S)-alpha-Aminopropionsaeure ; 2-Aminopropanoic acid, L- ; Alanina ; Alanine ;
?Alaninum?; L-(+)-Alanine ; L-2-Aminopropanoic acid ; L-2-Aminopropionic acid ; L-2-Aminopropionsaeure ; L-S-Aminopropionic acid ; L-alpha-Aminopropionic acid ; Propanoic acid, 2-amino-, (S)- ; alpha-Aminopropionic acid .

【Octanol/Water Partition Coefficient】
log Kow = -2.85
【Report】

Reported in EPA TSCA Inventory.

【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

HYDROLYSIS OF PROTEIN (GELATIN, SILK, ZEIN); ORG SYNTHESIS.
L-Alanine is produced via asymmetric hydrolysis with microbial acylase, and it is still isolated from protein hydrolysates on an industrially scale; L- alanine may be prepared...by enzymatic decarboxylation of L-aspartic acid with an immobilized microorganism such as Pseudomonas dacunhae.
l-Alanine is industrially produced from l-aspartic acid by means of immobilized Pseudomonas dacunhae cells in a pressurized bioreactor. In direct fermentation microorganisms usually accumulate d,l-alanine because of present alanine racemase. With a d-cycloserine resistant mutant selected from Brevibacterium lactofermentum, it is possible to obtain 46 g/L d-alanine with an enantiomeric excess (e.e.) of 95 %. An alanine racemase-deficient mutant of Arthrobacter oxydans was reported, that produces 75 g/L l-alanine from glucose with a yield of 52 % and 95 % e.e.. To a certain extent l-alanine is still isolated from protein hydrolysates.
U.S. Production

World market for L-alanine in 1982: 130 tonnes; World market for DL-alanine in 1982: 2000 tonnes, in 1984: 700 tonnes
Production volumes for non-confidential chemicals reported under the Inventory Update Rule. Year Production Range (pounds) 1986 10,000 - 500,000 1990 No Reports 1994 No Reports 1998 10,000 - 500,000 2002 No Reports
【Usage】

Microbiological & biochemical research.

Biomedical Effects and Toxicity

【Therapeutic Uses】
Exptl Ther: ... Therapy of acute water diarrhea is reported in 94 male patients, aged 6-59 yr, of whom 49 were given a standard dextrose (glucose) based formula, to a total dose of 105-1719 ml/kg, and 45 were given the same soln with added alanine 90 uM/l, to a total dose of 60-1035 ml/kg. All patients were also given iv injections of replacement soln and oral tetracycline. The median stool output/kg body weight during the initial 24 hr of treatment until diarrhea stopped was reduced in those given the soln containing alanine as compared to controls. Intake of oral rehydration soln was reduced in those given alanine. Two patients given alanine soln and 18 given the standard treatment required unscheduled rapid iv replacement soln to correct signs of dehydration during oral therapy.
DIETARY SUPPLEMENT
Used in pharmaceutical preparations for injection or infusion; dietary supplement and flavor compounds in maillard reaction products; stimulant of glucagon secretion

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), Koc values ranging from 31.7-65(2), indicate that L-alanine is expected to have very high to high mobility in soil(SRC). Measured pKa values of 2.34 (carboxylic acid) and 9.69 (primary amine)(3), indicate that this compound will exist as a zwitterion in the environment. Volatilization of L-alanine from moist soil surfaces is not expected to be an important fate process(SRC) since ionic compounds do not volatilize. L-Alanine is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.1X10-7 mm Hg at 25 deg C(SRC), determined from a fragment constant method(4). L-Alanine is expected to biodegrade in soil based on 61-81% loss of C-14 labeled carbon as CO2 from loam and sandy loam soil after 1 week(5).
AQUATIC FATE: Based on a classification scheme(1), measured Koc values ranging from 31.7-65(2), indicate that L-alanine is not expected to adsorb to suspended solids and sediment(SRC). Measured pKa values of 2.34 (carboxylic acid) and 9.69 (primary amine)(3), indicate that this compound will exist as a zwitterion in the environment. Volatilization of L-alanine from water surfaces is not expected to be an important fate process(SRC) since ionic compounds do not volatilize. According to a classification scheme(4), a BCF of 0.004(SRC), from its log Kow of -2.85(5) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). L-Alanine is expected to biodegrade in water based on 96% degradation after 23 days measured in a screening test using an activated sludge inoculum(7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), L-alanine, which has an estimated vapor pressure of 1.1X10-7 mm Hg at 25 deg C(SRC), determined from a fragment constant method(2), is expected to exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase L-alanine is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 11 hours(SRC), calculated from its rate constant of 3.5X10-11 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Particulate-phase L-alanine may be removed from the air by wet or dry deposition(SRC). L-Alanine does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(4).

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