7-(7-aminoheptanamido)heptanoic acid hydrochloride

• ChemBase ID: 241074
• Molecular Formular: C14H29ClN2O3
• Molecular Mass: 308.84466
• Monoisotopic Mass: 308.18667048
• SMILES: C(=O)(NCCCCCCC(=O)O)CCCCCCN.Cl
• Canonical SMILES: NCCCCCCC(=O)NCCCCCCC(=O)O.Cl
• InChI: InChI=1S/C14H28N2O3.ClH/c15-11-7-3-1-5-9-13(17)16-12-8-4-2-6-10-14(18)19;/h1-12,15H2,(H,16,17)(H,18,19);1H
• InChIKey: OWVBGHPTFAZJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(7-aminoheptanamido)heptanoic acid hydrochloride
• IUPAC Traditional name: 7-(7-aminoheptanamido)heptanoic acid hydrochloride
• Synonyms: 7-(7-aminoheptanamido)heptanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22421809
• PubChem SID: 164296984
• PubChem CID: 71756704

CALCULATED PROPERTIES

• Acid pKa: 4.1718946
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.81300986
• LogD (pH = 7.4): -0.7973657
• Log P: -0.7973013
• Molar Refractivity: 75.3217 cm^3
• Polarizability: 29.77143 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -1.362

Product Information

• Purity: 95%