2-({8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-yl}amino)acetic acid

• ChemBase ID: 14043
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c12c3c(sc1ncnc2NCC(=O)O)CCCC3
• Canonical SMILES: OC(=O)CNc1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C12H13N3O2S/c16-9(17)5-13-11-10-7-3-1-2-4-8(7)18-12(10)15-6-14-11/h6H,1-5H2,(H,16,17)(H,13,14,15)
• InChIKey: ZPFHRIOKAMZMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-yl}amino)acetic acid
• IUPAC Traditional name: {8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-ylamino}acetic acid
• Synonyms: (5,6,7,8-Tetrahydro-benzo[4,5]thieno-[2,3-d]pyrimidin-4-ylamino)-acetic acid

Database IDs

• MDL Number: MFCD00438867
• PubChem SID: 160977350
• PubChem CID: 714500

CALCULATED PROPERTIES

• Acid pKa: 4.622953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2672732
• LogD (pH = 7.4): -0.4675179
• Log P: 2.0153525
• Molar Refractivity: 70.0272 cm^3
• Polarizability: 25.915903 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false