hexane-1,6-diamine; hexanedioic acid

• ChemBase ID: 111210
• Molecular Formular: C12H26N2O4
• Molecular Mass: 262.34584
• Monoisotopic Mass: 262.18925732
• SMILES: C(CCCN)CCN.C(CCC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CCCCC(=O)O.NCCCCCCN
• InChI: InChI=1S/C6H16N2.C6H10O4/c7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-8H2;1-4H2,(H,7,8)(H,9,10)
• InChIKey: UFFRSDWQMJYQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,6-diamine; hexanedioic acid
• IUPAC Traditional name: 1,6-diaminohexane; adipic acid
• Synonyms: POLYHEXAMETHYLENE ADIPAMIDE

Database IDs

• CAS Number: 32131-17-2
• PubChem SID: 162096723
• PubChem CID: 197024

CALCULATED PROPERTIES

• Acid pKa: 3.9174685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9542978
• LogD (pH = 7.4): -5.3871665
• Log P: 0.49065435
• Molar Refractivity: 32.739 cm^3
• Polarizability: 12.971139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218180

MP Biomedicals Rare Chemical collection