4-(pyrrolidin-1-yl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 271150
• Molecular Formular: C11H16ClN3
• Molecular Mass: 225.71784
• Monoisotopic Mass: 225.10327521
• SMILES: N1(c2ccc(C(=N)N)cc2)CCCC1.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)N1CCCC1.Cl
• InChI: InChI=1S/C11H15N3.ClH/c12-11(13)9-3-5-10(6-4-9)14-7-1-2-8-14;/h3-6H,1-2,7-8H2,(H3,12,13);1H
• InChIKey: VALKQTXVMFPVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)benzenecarboximidamide hydrochloride
• Synonyms: 4-(pyrrolidin-1-yl)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD17977091
• PubChem SID: 164327060
• PubChem CID: 50988636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0093384
• LogD (pH = 7.4): -1.0070403
• Log P: 1.4075556
• Molar Refractivity: 69.7001 cm^3
• Polarizability: 21.799456 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 308°C
• Hydrophobicity(logP): 0.985

Product Information

• Purity: 95%