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

• ChemBase ID: 17408
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c12c3c(sc1ncnc2NC(C(=O)O)C)CCC3
• Canonical SMILES: OC(=O)C(Nc1ncnc2c1c1CCCc1s2)C
• InChI: InChI=1S/C12H13N3O2S/c1-6(12(16)17)15-10-9-7-3-2-4-8(7)18-11(9)14-5-13-10/h5-6H,2-4H2,1H3,(H,16,17)(H,13,14,15)
• InChIKey: HARFBUBNZYYWJO-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)propanoic acid
• IUPAC Traditional name: 2-{7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylamino}propanoic acid
• Synonyms: 2-(6,7-Dihydro-5H-cyclopenta[4,5]thieno[2,3-d]-pyrimidin-4-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD03806396
• PubChem SID: 160980715
• PubChem CID: 3403435

CALCULATED PROPERTIES

• Acid pKa: 4.5864987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3492391
• LogD (pH = 7.4): -0.37871763
• Log P: 2.129381
• Molar Refractivity: 69.9201 cm^3
• Polarizability: 25.915894 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