2-({7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl}amino)acetic acid

• ChemBase ID: 16483
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c12c3c(sc1ncnc2NCC(=O)O)CCC3
• Canonical SMILES: OC(=O)CNc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C11H11N3O2S/c15-8(16)4-12-10-9-6-2-1-3-7(6)17-11(9)14-5-13-10/h5H,1-4H2,(H,15,16)(H,12,13,14)
• InChIKey: IYEXPANOSXUHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl}amino)acetic acid
• IUPAC Traditional name: {7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylamino}acetic acid
• Synonyms: (6,7-Dihydro-5H-cyclopenta[4,5]thieno[2,3-d]-pyrimidin-4-ylamino)-acetic acid

Database IDs

• MDL Number: MFCD01250804
• PubChem SID: 160979790
• PubChem CID: 3353829

CALCULATED PROPERTIES

• Acid pKa: 4.5849476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.740533
• LogD (pH = 7.4): -0.97740597
• Log P: 1.5252328
• Molar Refractivity: 65.4262 cm^3
• Polarizability: 24.08775 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