3-({6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)propanoic acid

• ChemBase ID: 12785
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: c12c3c([nH]c1nc(nn2)SCCC(=O)O)c(cc(c3)C)C
• Canonical SMILES: OC(=O)CCSc1nnc2c(n1)[nH]c1c2cc(cc1C)C
• InChI: InChI=1S/C14H14N4O2S/c1-7-5-8(2)11-9(6-7)12-13(15-11)16-14(18-17-12)21-4-3-10(19)20/h5-6H,3-4H2,1-2H3,(H,19,20)(H,15,16,18)
• InChIKey: BGLOROCVNRIKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)propanoic acid
• Synonyms: 3-(6,8-Dimethyl-9H-1,3,4,9-tetraaza-fluoren-2-yl-sulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD02089388
• PubChem SID: 160976092
• PubChem CID: 6401490

CALCULATED PROPERTIES

• Acid pKa: 3.9939427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2214708
• LogD (pH = 7.4): -0.35618997
• Log P: 2.4044242
• Molar Refractivity: 83.2009 cm^3
• Polarizability: 32.35244 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false