[1-(4-hydrazinylbenzoyl)pyrrolidin-2-yl]methanol hydrochloride

• ChemBase ID: 247258
• Molecular Formular: C12H18ClN3O2
• Molecular Mass: 271.74322
• Monoisotopic Mass: 271.10875451
• SMILES: N1(C(=O)c2ccc(NN)cc2)C(CO)CCC1.Cl
• Canonical SMILES: OCC1CCCN1C(=O)c1ccc(cc1)NN.Cl
• InChI: InChI=1S/C12H17N3O2.ClH/c13-14-10-5-3-9(4-6-10)12(17)15-7-1-2-11(15)8-16;/h3-6,11,14,16H,1-2,7-8,13H2;1H
• InChIKey: HADNTSUANIGVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-hydrazinylbenzoyl)pyrrolidin-2-yl]methanol hydrochloride
• IUPAC Traditional name: [1-(4-hydrazinylbenzoyl)pyrrolidin-2-yl]methanol hydrochloride
• Synonyms: [1-(4-hydrazinylbenzoyl)pyrrolidin-2-yl]methanol hydrochloride

Database IDs

• PubChem SID: 164303168
• PubChem CID: 71758178

CALCULATED PROPERTIES

• Acid pKa: 15.093878
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.26059416
• LogD (pH = 7.4): 0.43558607
• Log P: 0.43834338
• Molar Refractivity: 68.14 cm^3
• Polarizability: 24.832228 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%