1,3-benzothiazol-5-amine

• ChemBase ID: 50881
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: n1c2cc(N)ccc2sc1
• Canonical SMILES: Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C7H6N2S/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H,8H2
• InChIKey: UJZYHMZRXGNDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-5-amine
• IUPAC Traditional name: 1,3-benzothiazol-5-amine
• Synonyms: 1,3-benzothiazol-5-amine; Benzothiazol-5-ylamine; 1,3-Benzothiazol-5-amine; 5-Amino-1,3-benzothiazole 95%

Database IDs

• CAS Number: 1123-93-9
• MDL Number: MFCD04115282
• PubChem SID: 162055644
• PubChem CID: 70749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2781495
• LogD (pH = 7.4): 1.2844641
• Log P: 1.2845458
• Molar Refractivity: 41.8291 cm^3
• Polarizability: 16.75457 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-61°C
• Partition Coefficient: 1.333

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%