N'-[(1E,2S)-2-(benzyloxy)propylidene]carbohydrazide

• ChemBase ID: 161880
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: [C@H](/C=N/NC=O)(OCc1ccccc1)C
• Canonical SMILES: O=CN/N=C/[C@@H](OCc1ccccc1)C
• InChI: InChI=1S/C11H14N2O2/c1-10(7-12-13-9-14)15-8-11-5-3-2-4-6-11/h2-7,9-10H,8H2,1H3,(H,13,14)/b12-7+/t10-/m0/s1
• InChIKey: KSVAVOFBEXSSNM-QVIVLVACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E,2S)-2-(benzyloxy)propylidene]carbohydrazide
• IUPAC Traditional name: N'-[(1E,2S)-2-(benzyloxy)propylidene]carbohydrazide
• Synonyms: [(2S)-2-(Phenylmethoxy)propylidene]hydrazinecarboxaldehyde; (S)-[2-(Benzyloxy)propylidene]hydrazinecarboxaldehyde

Database IDs

• CAS Number: 170985-84-9
• PubChem SID: 162256015
• PubChem CID: 11095768

CALCULATED PROPERTIES

• Acid pKa: 12.047078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1116228
• LogD (pH = 7.4): 1.1116581
• Log P: 1.1116673
• Molar Refractivity: 57.7107 cm^3
• Polarizability: 22.160511 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - B288000

Intermediate in the production of Posaconazole.