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

• ChemBase ID: 16411
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: c12c(c3c(o2)cccc3)ncnc1NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNc1ncnc2c1oc1c2cccc1
• InChI: InChI=1S/C14H13N3O3/c18-11(19)6-3-7-15-14-13-12(16-8-17-14)9-4-1-2-5-10(9)20-13/h1-2,4-5,8H,3,6-7H2,(H,18,19)(H,15,16,17)
• InChIKey: CUVFYOAMVDJFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00652928
• PubChem SID: 160979718
• PubChem CID: 2004693

CALCULATED PROPERTIES

• Log P: 1.68448
• Molar Refractivity: 73.5654 cm^3
• Polarizability: 29.45988 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.580017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7154047
• LogD (pH = 7.4): -1.0594226

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false