(8R)-8-amino-7-oxononanoic acid

• ChemBase ID: 2023
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C[C@@H](N)C(=O)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCC(=O)[C@H](N)C
• InChI: InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m1/s1
• InChIKey: GUAHPAJOXVYFON-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R)-8-amino-7-oxononanoic acid
• IUPAC Traditional name: @7-keto-8-aminopelargonic acid
• Synonyms: 7-Keto-8-Aminopelargonic Acid

Database IDs

• CAS Number: 4707-58-8
• PubChem SID: 160965478; 46507728
• PubChem CID: 36688194

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -1.96
• LOG S: -1.69
• Solubility (Water): 3.84e+00 g/l

DETAILS

DrugBank - DB02274

Drug information: experimental