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6-Aminopenicillanic acid(CAS No. 551-16-6)

6-Aminopenicillanic acid C8H12N2O3S (cas 551-16-6) Molecular Structure

551-16-6 Structure

Identification and Related Records

【Name】
6-Aminopenicillanic acid
【Iupac name】
(2S,5R,6R)-6-amino-3,
3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
【CAS Registry number】
551-16-6
【Synonyms】
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, [2S-(2alpha,5alpha,6beta)]-
6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
6-APA
aminopenicillanic acid
【EINECS(EC#)】
208-993-4
【Molecular Formula】
C8H12N2O3S (Products with the same molecular formula)
【Molecular Weight】
216.26
【Inchi】
InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
【Canonical SMILES】
CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
【Isomers smiles】
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
【MOL File】
551-16-6.mol

Chemical and Physical Properties

【Appearance】
white to off white free flowing crystalline powder
【Density】
1.52g/cm3
【Melting Point】
197-203℃
【Boiling Point】
460.2 ºC at 760 mmHg
【Refractive Index】
1.656
【Flash Point】
232.1°C
【Alpha】
276.3 º (C=1.2, 0.1N HCL 22 ºC)
【Solubilities】
Very soluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29349990
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:216.25748 [g/mol]
Molecular Formula:C8H12N2O3S
XLogP3:-2.1
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:1
Tautomer Count:4
Exact Mass:216.056863
MonoIsotopic Mass:216.056863
Topological Polar Surface Area:109
Heavy Atom Count:14
Formal Charge:0
Complexity:318
Isotope Atom Count:0
Defined Atom Stereocenter Count:3
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 Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1.8
Conformer Sampling RMSD:0.6
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R42/43
【Safety Statements 】
S24;S37;S45
【Safety】

Hazard Codes: HarmfulXn
Risk Statements: 42/43 
R42/43: May cause sensitization by inhalation and skin contact.
Safety Statements: 22-36/37-45-24
S22: Do not breathe dust. 
S36/37: Wear suitable protective clothing and gloves. 
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S24: Avoid contact with skin.
WGK Germany: 2
RTECS: XH8225000
F: 10
HS Code: 29349990
Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits very toxic fumes of NOx and SOx.

【Transport】
25kgs
【Report】

Reported in EPA TSCA Inventory.

Use and Manufacturing

【Usage】
Substance is used in production of synthetic penicillins.

Supplier Location

Top Suppliers

Diamond member Hubei XinRunde Chemical Co., Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-188-74586545
Diamond member Hangzhou Dayangchem Co., Ltd.
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Diamond member Hangzhou J&H Chemical Co., Ltd
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Business Type:Manufacturer
Telephone:86-571-87396430
Diamond member HUAYI CHEMICAL TRADING CO., LIMITED
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Telephone:86-311-17091596138
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Telephone:86-20-18102838259
Wuhan Dahua Weiye Pharmaceutical Co.,Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-27-59261290
Shanghai Hope Chem Co., Ltd.
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Business Type:Manufacturer
Telephone:86-21-61723543
Hubei Yuancheng Saichuang Technology Co., Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-27-50755982

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