2,3-dihydroxybutanedioic 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: 10885
• Molecular Formular: C18H24N2O7
• Molecular Mass: 380.39236
• Monoisotopic Mass: 380.15835112
• SMILES: c12c(oc3c1cc(N)cc3)C(CN(C2C)C)C.O=C(O)C(C(C(=O)O)O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CN1CC(C)c2c(C1C)c1cc(N)ccc1o2
• InChI: InChI=1S/C14H18N2O.C4H6O6/c1-8-7-16(3)9(2)13-11-6-10(15)4-5-12(11)17-14(8)13;5-1(3(7)8)2(6)4(9)10/h4-6,8-9H,7,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: PNYZONAGWHDPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic 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: (.+-.)-tartaric 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
• Synonyms: 1,2,4-Trimethyl-1,2,3,4-tetrahydro-benzo-[4,5] furo-[3,2-c]pyridin-8-ylamine tartrate

Database IDs

• MDL Number: MFCD07021247
• PubChem SID: 160974192
• PubChem CID: 45074737

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false