2-(2-amino-1,3-benzothiazol-6-yl)acetic acid hydrochloride

• ChemBase ID: 24192
• Molecular Formular: C9H9ClN2O2S
• Molecular Mass: 244.69796
• Monoisotopic Mass: 244.00732622
• SMILES: c1(nc2c(s1)cc(CC(=O)O)cc2)N.Cl
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)sc(n2)N.Cl
• InChI: InChI=1S/C9H8N2O2S.ClH/c10-9-11-6-2-1-5(4-8(12)13)3-7(6)14-9;/h1-3H,4H2,(H2,10,11)(H,12,13);1H
• InChIKey: QHRSZQTZNOTXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-1,3-benzothiazol-6-yl)acetic acid hydrochloride
• IUPAC Traditional name: (2-amino-1,3-benzothiazol-6-yl)acetic acid hydrochloride
• Synonyms: (2-Amino-benzothiazol-6-yl)-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD03773330
• PubChem SID: 160987499
• PubChem CID: 44630859

CALCULATED PROPERTIES

• Acid pKa: 3.7644155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4958109
• LogD (pH = 7.4): -1.139841
• Log P: 0.73860884
• Molar Refractivity: 52.61 cm^3
• Polarizability: 20.955645 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false