Related Searches: N-(tert-Butoxycarbonyl)-L-alanine, N-(tert-Butoxycarbonyl)-4-piperidone, n-methyl l-alanine, N-Carbobenzyloxy-L-alanine, N-[(tert-Butoxy)carbonyl]-L-tryptophan, View all

N-(tert-Butoxycarbonyl)-L-alanine(CAS No. 15761-38-3)

N-(tert-Butoxycarbonyl)-L-alanine C8H15NO4 (cas 15761-38-3) Molecular Structure

15761-38-3 Structure

Identification and Related Records

【Name】
N-(tert-Butoxycarbonyl)-L-alanine
【CAS Registry number】
15761-38-3
【Synonyms】
(2S)-2-(tert-butoxycarbonylamino)propanoate
Boc-Ala-OH
Boc-L-alanine
BOC-L-Ala-OH
N-t-BOC-L-Alanine
N-[(1,1-dimethylethoxy)carbonyl]-L-alanine
N-Boc-L-alanine
Boc-Alanine-OH
N-Alpha-T-Boc-L-Alanine
Boc-β-Ala-OH
【EINECS(EC#)】
239-847-8
【Molecular Formula】
C8H15NO4 (Products with the same molecular formula)
【Molecular Weight】
189.21
【Inchi】
InChI=1/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1
【Canonical SMILES】
CC(C(=O)O)NC(=O)OC(C)(C)C
【Isomers smiles】
C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
【MOL File】
15761-38-3.mol

Chemical and Physical Properties

【Appearance】
White to off-white crystalline powder
【Density】
1.126 g/cm3
【Melting Point】
79-83℃
【Boiling Point】
320.9 °C at 760 mmHg
【Vapour】
6.39E-05mmHg at 25°C
【Refractive Index】
-25.5 ° (C=2, AcOH)
【Flash Point】
147.9 °C
【Alpha】
-26 o (C=2, ACETIC ACID)
【Solubilities】
Appearance:White to off-white crystalline powder
Transport Information: OTH
Hazard Symbols:Not regulated UN NO.
particular:particular
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
?20°C
【Computed Properties】
Molecular Weight:189.209 [g/mol]
Molecular Formula:C8H15NO4
XLogP3-AA:0.9
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:189.100108
MonoIsotopic Mass:189.100108
Topological Polar Surface Area:75.6
Heavy Atom Count:13
Formal Charge:0
Complexity:207
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:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:41

Safety and Handling

【Hazard Codes】
Not regulated UN NO.
【Risk Statements】
R20/21/22
【Safety Statements 】
S24/25
【HazardClass】
IRRITANT
【Safety】

Hazard Codes:?IrritantXi,HarmfulXn
Risk Statements: 20/21/22-36/37/38?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26?
S24/25: Avoid contact with skin and eyes.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany: 3
HazardClass: IRRITANT

【Transport】
OTH

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