2,9-diaminodecanedioic acid

• ChemBase ID: 190451
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: C(=O)(C(N)CCCCCCC(C(=O)O)N)O
• Canonical SMILES: NC(C(=O)O)CCCCCCC(C(=O)O)N
• InChI: InChI=1S/C10H20N2O4/c11-7(9(13)14)5-3-1-2-4-6-8(12)10(15)16/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)
• InChIKey: JOOVPMLVPBHUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-diaminodecanedioic acid
• IUPAC Traditional name: 2,9-diaminodecanedioic acid

Database IDs

• PubChem SID: 164246361
• PubChem CID: 219221

CALCULATED PROPERTIES

• Acid pKa: 2.2406485
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.2114563
• LogD (pH = 7.4): -4.216711
• Log P: -4.211081
• Molar Refractivity: 57.4424 cm^3
• Polarizability: 23.2974 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds