6-aminoheptanoic acid hydrochloride

• ChemBase ID: 276135
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(O)CCCCC(N)C.Cl
• Canonical SMILES: CC(CCCCC(=O)O)N.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-6(8)4-2-3-5-7(9)10;/h6H,2-5,8H2,1H3,(H,9,10);1H
• InChIKey: AFEKDKLUJJQBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminoheptanoic acid hydrochloride
• IUPAC Traditional name: 6-aminoheptanoic acid hydrochloride
• Synonyms: 6-aminoheptanoic acid hydrochloride

Database IDs

• MDL Number: MFCD19382050
• PubChem SID: 164332045
• PubChem CID: 17802674

CALCULATED PROPERTIES

• Acid pKa: 4.784211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6409816
• LogD (pH = 7.4): -1.5797496
• Log P: -1.5802344
• Molar Refractivity: 39.0786 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): -1.926

Product Information

• Purity: 95%