3-({4-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}amino)propanoic acid

• ChemBase ID: 31061
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: c12c(c3c(o1)cccc3)nc(nc2NCCC(=O)O)C
• Canonical SMILES: OC(=O)CCNc1nc(C)nc2c1oc1c2cccc1
• InChI: InChI=1S/C14H13N3O3/c1-8-16-12-9-4-2-3-5-10(9)20-13(12)14(17-8)15-7-6-11(18)19/h2-5H,6-7H2,1H3,(H,18,19)(H,15,16,17)
• InChIKey: LIDJSZMSUGLTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}amino)propanoic acid
• IUPAC Traditional name: 3-({4-methyl-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}amino)propanoic acid
• Synonyms: 3-(2-Methyl-benzo[4,5]furo[3,2-d]pyrimidin-4-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD04193735
• PubChem SID: 160994368
• PubChem CID: 4311261

CALCULATED PROPERTIES

• Acid pKa: 4.6615834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3096893
• LogD (pH = 7.4): -0.4750938
• Log P: 2.2128644
• Molar Refractivity: 73.4348 cm^3
• Polarizability: 29.380215 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false