methyl 2-aminoheptanoate hydrochloride

• ChemBase ID: 235639
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(=O)(C(N)CCCCC)OC.Cl
• Canonical SMILES: CCCCCC(C(=O)OC)N.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-3-4-5-6-7(9)8(10)11-2;/h7H,3-6,9H2,1-2H3;1H
• InChIKey: UNKUKKIVBITNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminoheptanoate hydrochloride
• IUPAC Traditional name: methyl 2-aminoheptanoate hydrochloride
• Synonyms: methyl 2-aminoheptanoate hydrochloride

Database IDs

• MDL Number: MFCD22196422
• PubChem SID: 164291549
• PubChem CID: 23074222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44971558
• LogD (pH = 7.4): 1.1235775
• Log P: 1.4234111
• Molar Refractivity: 43.5934 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%