(7R,8S)-7,8-diaminononanoic acid

• ChemBase ID: 1489
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C[C@H](N)[C@H](N)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC[C@H]([C@@H](N)C)N
• InChI: InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1
• InChIKey: KCEGBPIYGIWCDH-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,8S)-7,8-diaminononanoic acid
• IUPAC Traditional name: DAPA
• Synonyms: 7,8-Diamino-Nonanoic Acid; (7R,8S)-7,8-Diaminononanoic Acid Hydrochloride; 7,8-Diaminopelargonic Acid Dihydrochloride

Database IDs

• CAS Number: 951786-35-9
• PubChem SID: 46508244; 160964948
• PubChem CID: 445025

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.72843
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.739863
• LogD (pH = 7.4): -2.1409066
• Log P: -1.9209887
• Molar Refractivity: 51.2996 cm^3
• Polarizability: 20.873217 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.11
• LOG S: -1.58
• Solubility (Water): 4.94e+00 g/l

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Light Tan Solid
• Melting Point: 149-151°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

DrugBank - DB01715

Drug information: experimental

Toronto Research Chemicals - D416550

Dethiobiotin synthetase carbonylation carbamate.