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39391-39-4

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Basic Information
CAS No.: 39391-39-4
Name: (3S,αR)-3-[[[4-[(R)-3-Amino-3-carboxypropoxy]phenyl]-[(Z)-hydroxyimino]acetyl]amino]-α-(4-hydroxyphenyl)-2-oxo-1-azetidineacetic acid
Article Data: 4
Molecular Structure:
Molecular Structure of 39391-39-4 ((3S,αR)-3-[[[4-[(R)-3-Amino-3-carboxypropoxy]phenyl]-[(Z)-hydroxyimino]acetyl]amino]-α-(4-hydroxyphenyl)-2-oxo-1-azetidineacetic acid)
Formula: C23H24N4O9
Molecular Weight: 500.465
Synonyms: Nocardicin A;ANTIBIOTIC FR 1923;
Density: 1.57g/cm3
Melting Point: 214-216° (dec)
Boiling Point: 591.34°C (rough estimate)
Safety: Moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 212.08000
LogP: 0.93330
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    ANTIBIOTIC FR 1923

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    ANTIBIOTIC FR 1923

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    Nocardicin A

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Chemistry

Molecule structure of Antibiotic fr 1923 (CAS NO.39391-39-4) :

IUPAC Name: (2R)-2-amino-4-[4-[(Z)-N-hydroxy-C-[[(3S)-1-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)-2-oxoethyl]-2-oxoazetidin-3-yl]carbamoyl]carbonimidoyl]phenoxy]butanoic acid 
Molecular Weight: 500.45806 g/mol
Molecular Formula: C23H24N4O9 
Density: 1.57 g/cm3
Index of Refraction: 1.685
Molar Refractivity: 121.08 cm3
Molar Volume: 318.5 cm3
Polarizability: 48 10-24cm3
Surface Tension: 70.6 dyne/cm 
XLogP3-AA: -1.1
H-Bond Donor: 6
H-Bond Acceptor: 11
Rotatable Bond Count: 11
Tautomer Count: 10
Exact Mass: 500.154328
MonoIsotopic Mass: 500.154328
Topological Polar Surface Area: 212
Heavy Atom Count: 36
Complexity: 851
Defined Atom StereoCenter Count: 3
Isomeric SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\O)/C3=CC=C(C=C3)
OCC[C@H](C(=O)O)N
InChI: InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1
InChIKey: CTNZOGJNVIFEBA-UPSUJEDGSA-N

Toxicity Data With Reference

1.    

ipr-rat LD50:2600 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),897.
2.    

scu-rat LD50:3100 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),897.
3.    

ipr-mus LD50:2500 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),897.
4.    

scu-mus LD50:2900 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),897.
5.    

ivn-mus LD50:2100 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 1 (1978),897.

Safety Profile

Moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.

Specification

The synonyms of Antibiotic fr 1923 (CAS NO.39391-39-4) are (3S,αR)-3-[[[4-[(R)-3-Amino-3-carboxypropoxy]phenyl]-[(Z)-hydroxyimino]acetyl]amino]-α-(4-hydroxyphenyl)-2-oxo-1-azetidineacetic acid ; (3S,αR)-3β-[[[4-[(3R)-3-Amino-3-carboxypropoxy]phenyl][(Z)-hydroxyimino]acetyl]amino]-α-(4-hydroxyphenyl)-2-oxo-1-azetidineacetic acid ; FR-1923 ; FR-1923C ; Nocardicin A . Antibiotic fr 1923 (CAS NO.39391-39-4) is moderate toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry.