5,6-dimethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 109525
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: Cc1cc2c(cc1C)nc(N)s2
• Canonical SMILES: Nc1sc2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C9H10N2S/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H2,10,11)
• InChIKey: IODWHFFPQHUDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,6-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: 2-AMINO-5,6-DIMETHYLBENZOTHIAZOLE; 2-Amino-5,6-dimethylbenzothiazole; 2-氨基-5,6-二甲基苯并噻唑

Database IDs

• CAS Number: 29927-08-0
• EC Number: 249-960-4
• MDL Number: MFCD00005790
• PubChem SID: 162095304; 24890948
• PubChem CID: 34757

CALCULATED PROPERTIES

• Acid pKa: 16.512487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8593006
• LogD (pH = 7.4): 2.9935982
• Log P: 2.9956386
• Molar Refractivity: 51.3848 cm^3
• Polarizability: 20.274576 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10N2S

DETAILS

MP Biomedicals - 05211428

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A51408

Packaging
5 g in glass bottle