6-aminohept-2-enedioic acid hydrochloride

• ChemBase ID: 243412
• Molecular Formular: C7H12ClNO4
• Molecular Mass: 209.62748
• Monoisotopic Mass: 209.04548555
• SMILES: C(=O)(C(N)CC/C=C/C(=O)O)O.Cl
• Canonical SMILES: OC(=O)/C=C/CCC(C(=O)O)N.Cl
• InChI: InChI=1S/C7H11NO4.ClH/c8-5(7(11)12)3-1-2-4-6(9)10;/h2,4-5H,1,3,8H2,(H,9,10)(H,11,12);1H
• InChIKey: LMOJFGSDRKAURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminohept-2-enedioic acid hydrochloride
• IUPAC Traditional name: 6-aminohept-2-enedioic acid hydrochloride
• Synonyms: 6-aminohept-2-enedioic acid hydrochloride

Database IDs

• MDL Number: MFCD22578668
• PubChem SID: 164299322
• PubChem CID: 71757249

CALCULATED PROPERTIES

• Acid pKa: 2.0586278
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2670887
• LogD (pH = 7.4): -5.0456295
• Log P: -2.355857
• Molar Refractivity: 41.583 cm^3
• Polarizability: 16.05288 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.938

Product Information

• Purity: 95%