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Substance Name: Isopropicillin [INN]
RN: 4780-24-9
UNII: 05T9139TJW
InChIKey: CHEBXWARWMFQKF-MBNYWOFBSA-N

Molecular Formula

  • C18-H22-N2-O5-S

Molecular Weight

  • 378.4468
 
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Names and Synonyms

Name of Substance

  • Isopropicillin [INN]

Synonyms

  • (1-Methyl-1-phenoxyethyl)penicillin
  • Isopropicillin
  • UNII-05T9139TJW

Systematic Name

  • (1-Methyl-1-phenoxy-ethyl)penicillin.

Registry Numbers

CAS Registry Number

  • 4780-24-9

FDA UNII

  • 05T9139TJW

System Generated Number

  • 0004780249

Structure Descriptors

InChI

1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1

InChIKey

CHEBXWARWMFQKF-MBNYWOFBSA-N

Smiles

S1[C@@H]2[C@@H](C(=O)N2[C@H](C1(C)C)C(O)=O)NC(C(Oc1ccccc1)(C)C)=O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.76 (none)   EXP
Water Solubility 18.3 mg/L 25 EST
Vapor Pressure 4.55E-13 mm Hg 25 EST
Henry's Law Constant 7.79E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.67E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.