(2E)-but-2-enedioic acid; 9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethanamine

• ChemBase ID: 291190
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: NCC1c2ccccc2Cc2ccccc2N1.O=C(O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.NCC1Nc2ccccc2Cc2c1cccc2
• InChI: InChI=1S/C15H16N2.C4H4O4/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17-15;5-3(6)1-2-4(7)8/h1-8,15,17H,9-10,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: IUQYGXGUFNMQGL-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; 9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethanamine
• IUPAC Traditional name: 9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethanamine; fumaric acid
• Synonyms: (6,11-Dihydro-5H-dibenzo[b,e]azepin-6-yl)methanamine fumarate

Database IDs

• CAS Number: 127785-96-0
• MDL Number: MFCD11865145
• PubChem SID: 180676721
• PubChem CID: 11537409

CALCULATED PROPERTIES

• Acid pKa: 18.59633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.41790435
• LogD (pH = 7.4): 0.6439856
• Log P: 2.5518286
• Molar Refractivity: 72.1636 cm^3
• Polarizability: 27.362389 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%