2-({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: 15223
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: c12c3c(oc1c(ncn2)NCC(=O)O)cccc3
• Canonical SMILES: OC(=O)CNc1ncnc2c1oc1c2cccc1
• InChI: InChI=1S/C12H9N3O3/c16-9(17)5-13-12-11-10(14-6-15-12)7-3-1-2-4-8(7)18-11/h1-4,6H,5H2,(H,16,17)(H,13,14,15)
• InChIKey: PZLTURSFHDSGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({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: {8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylamino}acetic acid
• Synonyms: (Benzo[4,5]furo[3,2-d]pyrimidin-4-ylamino)-acetic acid

Database IDs

• MDL Number: MFCD00442291
• PubChem SID: 160978530
• PubChem CID: 2312066

CALCULATED PROPERTIES

• Acid pKa: 4.396961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.023376022
• LogD (pH = 7.4): -1.7323412
• Log P: 1.1588061
• Molar Refractivity: 64.111 cm^3
• Polarizability: 25.777006 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