5-amino-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 100986
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: n1c([nH]c2c1cc(N)cc2)S
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)S
• InChI: InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
• InChIKey: BXDMTLVCACMNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-1,3-benzodiazole-2-thiol; 6-amino-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-amino-1H-1,3-benzodiazole-2-thiol; 5-amino-3H-1,3-benzodiazole-2-thiol
• Synonyms: 5-amino-1H-benzimidazole-2-thiol; 5-Amino-2-mercaptobenzimidazole; 5-Amino-1,3-dihydro-2H-benzimidazole-2-thione; 5-amino-2-mercaptobenzimidazole; 6-amino-1H-1,3-benzodiazole-2-thiol; 5-氨基-2-巯基苯并咪唑

Database IDs

• CAS Number: 2818-66-8
• EC Number: 220-574-8
• MDL Number: MFCD00022671
• PubChem SID: 162087085; 24878132
• PubChem CID: 2734002

CALCULATED PROPERTIES

• Acid pKa: 8.188869
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.6806476
• LogD (pH = 7.4): 1.1309711
• Log P: 1.2080352
• Molar Refractivity: 47.152 cm^3
• Polarizability: 18.85133 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C; 240-244 °C(lit.); 240-244°C
• Hydrophobicity(logP): 0.461

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7N3S

DETAILS

Sigma Aldrich - 536067

Packaging
25 g in glass bottle