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

• ChemBase ID: 68057
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: s1c(nc2c1cccc2OC)N
• Canonical SMILES: COc1cccc2c1nc(s2)N
• InChI: InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)
• InChIKey: YEBCRAVYUWNFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methoxy-1,3-benzothiazol-2-amine
• Synonyms: 4-methoxy-1,3-benzothiazol-2-amine; 2-Amino-4-methoxybenzothiazole; 4-Methoxy-1,3-benzothiazol-2-amine; 2-Amino-4-methoxy-1,3-benzothiazole; 2-Amino-4-methoxybenzothiazole; 4-Methoxy-benzothiazol-2-ylamine; 2-氨基-4-甲氧基苯并噻唑

Database IDs

• CAS Number: 105-13-5; 5464-79-9
• EC Number: 226-763-1
• MDL Number: MFCD00005792
• Beilstein Number: 141363
• PubChem SID: 162033789; 24848239
• PubChem CID: 21622

CALCULATED PROPERTIES

• Acid pKa: 17.146662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8033894
• LogD (pH = 7.4): 1.8110262
• Log P: 1.8111246
• Molar Refractivity: 47.7656 cm^3
• Polarizability: 19.262587 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C; 153-155 °C(lit.); 153-159°C
• Partition Coefficient: 1.603
• Hydrophobicity(logP): 2.126

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: DL2000000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H312-H332
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H8N2OS

DETAILS

Sigma Aldrich - 138215

Packaging
1, 5, 25 g in glass bottle