2,7-diaminooctanedioic acid

• ChemBase ID: 119458
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: C(=O)(C(N)CCCCC(C(=O)O)N)O
• Canonical SMILES: NC(C(=O)O)CCCCC(C(=O)O)N
• InChI: InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
• InChIKey: YQZHANAPVDIEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-diaminooctanedioic acid
• IUPAC Traditional name: 2,7-diaminooctanedioic acid
• Synonyms: 2,7-diaminooctanedioic acid

Database IDs

• PubChem SID: 162107604
• PubChem CID: 192212

CALCULATED PROPERTIES

• Acid pKa: 1.933366
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.100851
• LogD (pH = 7.4): -5.106372
• Log P: -5.10066
• Molar Refractivity: 48.2404 cm^3
• Polarizability: 19.650055 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Racemic
• Classification: Rare Derivatives of Natural Compounds