2-amino-4-methyl-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 123587
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: n1c(sc2c1c(cc(C(=O)O)c2)C)N
• Canonical SMILES: Cc1cc(cc2c1nc(s2)N)C(=O)O
• InChI: InChI=1S/C9H8N2O2S/c1-4-2-5(8(12)13)3-6-7(4)11-9(10)14-6/h2-3H,1H3,(H2,10,11)(H,12,13)
• InChIKey: QZAZXZDEIZXWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-methyl-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-amino-4-methylbenzo[d]thiazole-6-carboxylic acid; 2-amino-4-methyl-1,3-benzothiazole-6-carboxylic acid

Database IDs

• CAS Number: 1071359-88-0
• MDL Number: MFCD11695062
• PubChem SID: 162217940
• PubChem CID: 28689580

CALCULATED PROPERTIES

• Acid pKa: 3.6465158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.275729
• LogD (pH = 7.4): -1.1830599
• Log P: 1.2220494
• Molar Refractivity: 53.5998 cm^3
• Polarizability: 20.863201 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true