4-[(cyclopropylmethyl)(methyl)amino]butanoic acid hydrochloride

• ChemBase ID: 273531
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1(CC1)CN(CCCC(=O)O)C.Cl
• Canonical SMILES: CN(CC1CC1)CCCC(=O)O.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-10(7-8-4-5-8)6-2-3-9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: FEAPJMOGQRITND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclopropylmethyl)(methyl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 4-[(cyclopropylmethyl)(methyl)amino]butanoic acid hydrochloride
• Synonyms: 4-[(cyclopropylmethyl)(methyl)amino]butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18785503
• PubChem SID: 164329441
• PubChem CID: 54592867

CALCULATED PROPERTIES

• Acid pKa: 4.6300826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8012363
• LogD (pH = 7.4): -1.7570132
• Log P: -1.7574966
• Molar Refractivity: 47.4691 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.95

Product Information

• Purity: 95%