methyl 7-aminoheptanoate hydrochloride

• ChemBase ID: 257140
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(=O)(OC)CCCCCCN.Cl
• Canonical SMILES: NCCCCCCC(=O)OC.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-11-8(10)6-4-2-3-5-7-9;/h2-7,9H2,1H3;1H
• InChIKey: CHMAEAFFKRYPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-aminoheptanoate hydrochloride
• IUPAC Traditional name: methyl 7-aminoheptanoate hydrochloride
• Synonyms: methyl 7-aminoheptanoate hydrochloride

Database IDs

• CAS Number: 17994-94-4
• MDL Number: MFCD09029389
• PubChem SID: 164313050
• PubChem CID: 13807349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.16619
• LogD (pH = 7.4): -1.7464132
• Log P: 0.85779846
• Molar Refractivity: 44.0299 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%; 95+%