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

• ChemBase ID: 113825
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c1(nc2c(s1)cc(cc2)C)N
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)
• InChIKey: DZWTXWPRWRLHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 2-benzothiazolamine, 6-methyl-
• Synonyms: 6-Methyl-1,3-benzothiazol-2-amine; 2-Amino-6-methylbenzothiazole; 6-Methylbenzo[d]thiazol-2-amine; 2-氨基-6-甲基苯并噻唑

Database IDs

• CAS Number: 2536-91-6
• EC Number: 219-801-3
• MDL Number: MFCD00005789
• PubChem SID: 24857336; 162098942
• PubChem CID: 17335

CALCULATED PROPERTIES

• Acid pKa: 16.441187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4249632
• LogD (pH = 7.4): 2.4814434
• Log P: 2.4822173
• Molar Refractivity: 46.3436 cm^3
• Polarizability: 18.511139 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142°C; 140 - 142°C; 140-142 °C(lit.)
• Partition Coefficient: 1.984
• Hydrophobicity(logP): 2.322

Safety Information

• RTECS: DL2625000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C8H8N2S

DETAILS

Sigma Aldrich - 288373

Packaging
25 g in glass bottle