1,3-benzothiazol-6-amine

• ChemBase ID: 66773
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: s1cnc2c1cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C7H6N2S/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
• InChIKey: FAYAYUOZWYJNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-6-amine
• IUPAC Traditional name: 6-benzothiazolamine
• Synonyms: 1,3-benzothiazol-6-amine; 6-Aminobenzothiazole; 1,3-Benzothiazol-6-amine; 6-Amino-1,3-benzothiazole; 6-Aminobenzothiazole; 6-氨基苯并噻唑

Database IDs

• CAS Number: 533-30-2
• EC Number: 208-559-4
• MDL Number: MFCD00015461
• Beilstein Number: 116381
• Merck Index: 14425
• PubChem SID: 162032509; 24880036
• PubChem CID: 68288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2824836
• LogD (pH = 7.4): 1.2845198
• Log P: 1.2845458
• Molar Refractivity: 41.8291 cm^3
• Polarizability: 16.747349 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 87 - 91°C; 87-91 °C(lit.); 87-91°C
• Partition Coefficient: 1.333
• Hydrophobicity(logP): 1.581

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DL1050200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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+%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H6N2S

DETAILS

Sigma Aldrich - 562440

Packaging
1, 5 g in glass bottle