2-({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)acetic acid

• ChemBase ID: 31059
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: c12c(c3c(o1)cccc3)nc(nc2NCC(=O)O)C
• Canonical SMILES: OC(=O)CNc1nc(C)nc2c1oc1c2cccc1
• InChI: InChI=1S/C13H11N3O3/c1-7-15-11-8-4-2-3-5-9(8)19-12(11)13(16-7)14-6-10(17)18/h2-5H,6H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: HYHCFJCCDXGIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({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)acetic acid
• IUPAC Traditional name: ({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)acetic acid
• Synonyms: (2-Methyl-benzo[4,5]furo[3,2-d]pyrimidin-4-ylamino)-acetic acid

Database IDs

• MDL Number: MFCD04155404
• PubChem SID: 160994366
• PubChem CID: 4358616

CALCULATED PROPERTIES

• Acid pKa: 4.494514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9685999
• LogD (pH = 7.4): -0.80927855
• Log P: 2.022084
• Molar Refractivity: 68.7354 cm^3
• Polarizability: 27.53867 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false