8-amino-7-oxononanoic acid hydrochloride

• ChemBase ID: 78447
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: NC(C(=O)CCCCCC(=O)O)C.Cl
• Canonical SMILES: OC(=O)CCCCCC(=O)C(N)C.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-7(10)8(11)5-3-2-4-6-9(12)13;/h7H,2-6,10H2,1H3,(H,12,13);1H
• InChIKey: ZGPOLJARQCHVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-7-oxononanoic acid hydrochloride
• IUPAC Traditional name: 8-amino-7-oxononanoic acid hydrochloride
• Synonyms: 8-Amino-7-oxononanoic acid hydrochloride; 8-Amino-7-oxopelargonic acid hydrochloride

Database IDs

• MDL Number: MFCD00269898
• PubChem SID: 162043214
• PubChem CID: 44118682

CALCULATED PROPERTIES

• Acid pKa: 4.4482427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3667789
• LogD (pH = 7.4): -1.4128585
• Log P: -1.3484309
• Molar Refractivity: 48.7447 cm^3
• Polarizability: 19.447386 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR1875T

An intermediate in the synthesis of biotin.