4-{[cyclopropyl(ethyl)amino]methyl}benzoic acid hydrochloride

• ChemBase ID: 267390
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C1(CC1)N(Cc1ccc(C(=O)O)cc1)CC.Cl
• Canonical SMILES: CCN(C1CC1)Cc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-2-14(12-7-8-12)9-10-3-5-11(6-4-10)13(15)16;/h3-6,12H,2,7-9H2,1H3,(H,15,16);1H
• InChIKey: SMVLJHLOUHABFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[cyclopropyl(ethyl)amino]methyl}benzoic acid hydrochloride
• IUPAC Traditional name: 4-{[cyclopropyl(ethyl)amino]methyl}benzoic acid hydrochloride
• Synonyms: 4-{[cyclopropyl(ethyl)amino]methyl}benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD16547564
• PubChem SID: 164323300
• PubChem CID: 47003009

CALCULATED PROPERTIES

• Acid pKa: 3.6065042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33957994
• LogD (pH = 7.4): -0.33943552
• Log P: -0.3365789
• Molar Refractivity: 63.8167 cm^3
• Polarizability: 24.491856 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.562

Product Information

• Purity: 95%