(2E)-but-2-enedioic acid; 3,4,6-trimethyl-8-oxa-4-azatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraen-12-amine

• ChemBase ID: 24072
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c12c3c(oc1C(CN(C2C)C)C)ccc(c3)N.OC(=O)/C=C/C(=O)O
• Canonical SMILES: CN1CC(C)c2c(C1C)c1cc(N)ccc1o2.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C14H18N2O.C4H4O4/c1-8-7-16(3)9(2)13-11-6-10(15)4-5-12(11)17-14(8)13;5-3(6)1-2-4(7)8/h4-6,8-9H,7,15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: JCHMIIDLAIEDAB-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; 3,4,6-trimethyl-8-oxa-4-azatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraen-12-amine
• IUPAC Traditional name: 3,4,6-trimethyl-8-oxa-4-azatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraen-12-amine; fumaric acid
• Synonyms: 1,2,4-Trimethyl-1,2,3,4-tetrahydro-benzo[4,5]-furo[3,2-c]pyridin-8-ylamine succinate

Database IDs

• MDL Number: MFCD06801331
• PubChem SID: 160987379
• PubChem CID: 5721268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38021433
• LogD (pH = 7.4): 1.3452576
• Log P: 1.8719268
• Molar Refractivity: 70.2749 cm^3
• Polarizability: 27.63957 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false