3-{10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraen-5-yl}propanoic acid

• ChemBase ID: 18344
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1c2c([nH]c1CCC(=O)O)cc1c(c2)OCCO1
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)cc1c(c2)OCCO1
• InChI: InChI=1S/C12H12N2O4/c15-12(16)2-1-11-13-7-5-9-10(6-8(7)14-11)18-4-3-17-9/h5-6H,1-4H2,(H,13,14)(H,15,16)
• InChIKey: LYQCPBLHVWPSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraen-5-yl}propanoic acid
• IUPAC Traditional name: 3-{10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraen-5-yl}propanoic acid
• Synonyms: 3-(6,7-Dihydro-1H-5,8-dioxa-1,3-diaza-cyclopenta[b]naphthalen-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD07801149
• PubChem SID: 160981651
• PubChem CID: 6484257

CALCULATED PROPERTIES

• Acid pKa: 3.5142665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.97574234
• LogD (pH = 7.4): -2.061421
• Log P: -0.9170085
• Molar Refractivity: 61.2599 cm^3
• Polarizability: 25.011635 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false