6-amino-N-[(4-chlorophenyl)methyl]hexanamide hydrochloride

• ChemBase ID: 133169
• Molecular Formular: C13H20Cl2N2O
• Molecular Mass: 291.2167
• Monoisotopic Mass: 290.09526863
• SMILES: c1cc(ccc1CNC(=O)CCCCCN)Cl.Cl
• Canonical SMILES: NCCCCCC(=O)NCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C13H19ClN2O.ClH/c14-12-7-5-11(6-8-12)10-16-13(17)4-2-1-3-9-15;/h5-8H,1-4,9-10,15H2,(H,16,17);1H
• InChIKey: VJZWAGBAIKLRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[(4-chlorophenyl)methyl]hexanamide hydrochloride
• IUPAC Traditional name: 6-amino-N-[(4-chlorophenyl)methyl]hexanamide hydrochloride
• Synonyms: ε-Aminocaproyl-p-chlorobenzylamide hydrochloride; ε-氨基己酰-对氯苄胺 盐酸盐

Database IDs

• CAS Number: 73655-06-8
• MDL Number: MFCD00039070
• PubChem SID: 24891467; 162227446
• PubChem CID: 21873872

CALCULATED PROPERTIES

• Acid pKa: 15.014333
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0114015
• LogD (pH = 7.4): -0.5916198
• Log P: 2.012587
• Molar Refractivity: 70.7961 cm^3
• Polarizability: 27.810333 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - A9527

Application
凝血酶和前激肽释放酶亲和纯化配体。