3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine

• ChemBase ID: 91873
• Molecular Formular: C12H10N2S2
• Molecular Mass: 246.3512
• Monoisotopic Mass: 246.02854033
• SMILES: n1c(c2c(scc2C)N)sc2c1cccc2
• Canonical SMILES: Cc1csc(c1c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C12H10N2S2/c1-7-6-15-11(13)10(7)12-14-8-4-2-3-5-9(8)16-12/h2-6H,13H2,1H3
• InChIKey: YXXFAQKMMOVVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
• Synonyms: 2-(2-Amino-4-methylthien-3-yl)-1,3-benzothiazole 97%; 3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine

Database IDs

• CAS Number: 232941-00-3
• MDL Number: MFCD02179980
• PubChem SID: 162078571
• PubChem CID: 2735376

CALCULATED PROPERTIES

• Acid pKa: 19.858889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7690902
• LogD (pH = 7.4): 3.7691743
• Log P: 3.7691753
• Molar Refractivity: 78.2376 cm^3
• Polarizability: 27.458181 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%