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

• ChemBase ID: 61195
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c1(ccc2c(c1)sc(n2)N)OC
• Canonical SMILES: COc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
• InChIKey: KZHGPDSVHSDCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 2-amino-6-methoxybenzothiazole
• Synonyms: 2-AMINO-6-METHOXYBENZOTHIAZOLE; 6-Methoxy-1,3-benzothiazol-2-amine; 6-Methoxy-1,3-benzothiazol-2-amine; 2-Amino-6-methoxy-1,3-benzothiazole 98%; 6-Methoxy-benzothiazol-2-ylamine; 2-Amino-6-methoxybenzothiazole; 2-氨基-6-甲氧基苯并噻唑

Database IDs

• CAS Number: 1747-60-0
• EC Number: 217-130-0
• MDL Number: MFCD00005787
• PubChem SID: 24891052; 24849994; 162026936
• PubChem CID: 15630

CALCULATED PROPERTIES

• Acid pKa: 16.49501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.746779
• LogD (pH = 7.4): 1.810247
• Log P: 1.8111246
• Molar Refractivity: 47.7656 cm^3
• Polarizability: 19.256176 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-164°C; 161-167°C; 165 - 167°C; 165-167 °C(lit.)
• Partition Coefficient: 1.642
• Hydrophobicity(logP): 2.126

Safety Information

• Storage Warning: Harmful/Keep Cold; IRRITANT
• RTECS: DL2100000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26; 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C8H8N2OS

DETAILS

MP Biomedicals - 05213132

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A60806

Packaging
100 g in glass bottle

Sigma Aldrich - 162590

Packaging
50, 250 g in glass bottle