methyl 3-aminohexanoate hydrochloride

• ChemBase ID: 245932
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CC(N)CCC)OC.Cl
• Canonical SMILES: CCCC(CC(=O)OC)N.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-3-4-6(8)5-7(9)10-2;/h6H,3-5,8H2,1-2H3;1H
• InChIKey: ZEBVZQNVLRNQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminohexanoate hydrochloride
• IUPAC Traditional name: methyl 3-aminohexanoate hydrochloride
• Synonyms: methyl 3-aminohexanoate hydrochloride

Database IDs

• PubChem SID: 164301842
• PubChem CID: 71757831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3727307
• LogD (pH = 7.4): -1.4663218
• Log P: 0.6190973
• Molar Refractivity: 39.0157 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%