N-[(3E)-1-cyclopropylpyrrolidin-3-ylidene]hydroxylamine hydrochloride

• ChemBase ID: 255301
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: N1(C2CC2)C/C(=N/O)/CC1.Cl
• Canonical SMILES: O/N=C/1\CCN(C1)C1CC1.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c10-8-6-3-4-9(5-6)7-1-2-7;/h7,10H,1-5H2;1H/b8-6+
• InChIKey: VLYPYWOPZNEENM-WVLIHFOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3E)-1-cyclopropylpyrrolidin-3-ylidene]hydroxylamine hydrochloride
• IUPAC Traditional name: N-[(3E)-1-cyclopropylpyrrolidin-3-ylidene]hydroxylamine hydrochloride
• Synonyms: (3E)-1-cyclopropylpyrrolidin-3-one oxime hydrochloride

Database IDs

• MDL Number: MFCD09971524
• PubChem SID: 164311211
• PubChem CID: 43810562

CALCULATED PROPERTIES

• Acid pKa: 11.345493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.802192
• LogD (pH = 7.4): -0.08813459
• Log P: 0.41116437
• Molar Refractivity: 38.797 cm^3
• Polarizability: 15.115832 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.581

Product Information

• Purity: 95%