3-amino-4-(pyrrolidin-1-yl)benzamide hydrochloride

• ChemBase ID: 251810
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: c1(N2CCCC2)c(cc(C(=O)N)cc1)N.Cl
• Canonical SMILES: Nc1cc(ccc1N1CCCC1)C(=O)N.Cl
• InChI: InChI=1S/C11H15N3O.ClH/c12-9-7-8(11(13)15)3-4-10(9)14-5-1-2-6-14;/h3-4,7H,1-2,5-6,12H2,(H2,13,15);1H
• InChIKey: BNTTXMXXGRDOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(pyrrolidin-1-yl)benzamide hydrochloride
• IUPAC Traditional name: 3-amino-4-(pyrrolidin-1-yl)benzamide hydrochloride
• Synonyms: 3-amino-4-pyrrolidin-1-ylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD07838314
• PubChem SID: 164307720
• PubChem CID: 16276564

CALCULATED PROPERTIES

• Acid pKa: 15.391352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50504315
• LogD (pH = 7.4): 0.50875396
• Log P: 0.50880146
• Molar Refractivity: 61.8064 cm^3
• Polarizability: 22.078777 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%
• Salt Data: HCl