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

• ChemBase ID: 30007
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: c12c(c3c(s1)CCCC3)c(ncn2)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNc1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C14H17N3O2S/c18-11(19)6-3-7-15-13-12-9-4-1-2-5-10(9)20-14(12)17-8-16-13/h8H,1-7H2,(H,18,19)(H,15,16,17)
• InChIKey: SVEXEHYBLPXJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00422786
• PubChem SID: 160993314
• PubChem CID: 1561932

CALCULATED PROPERTIES

• Acid pKa: 4.683506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8493165
• LogD (pH = 7.4): 0.108412825
• Log P: 2.535029
• Molar Refractivity: 79.4816 cm^3
• Polarizability: 29.578207 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false