2-methyl-1,3-benzothiazol-5-amine

• ChemBase ID: 89219
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: s1c(nc2c1ccc(c2)N)C
• Canonical SMILES: Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C8H8N2S/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,9H2,1H3
• InChIKey: GPWQHYMVUZYWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazol-5-amine
• IUPAC Traditional name: 2-methyl-1,3-benzothiazol-5-amine
• Synonyms: 2-Methyl-1,3-benzothiazol-5-ylamine; 5-Amino-2-methyl-1,3-benzothiazole; 2-Methyl-1,3-benzothiazol-5-amine; 2-Methylbenzo[d]thiazol-5-amine; 5-Amino-2-methylbenzothiazole; 5-氨基-2-甲基苯并噻唑

Database IDs

• CAS Number: 13382-43-9
• MDL Number: MFCD00226291
• PubChem SID: 162076101
• PubChem CID: 36229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.369817
• LogD (pH = 7.4): 1.4071121
• Log P: 1.4076105
• Molar Refractivity: 46.2698 cm^3
• Polarizability: 18.513466 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.356
• Hydrophobicity(logP): 2.08

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%; 99%