2-methylnaphtho[1,2-d][1,3]thiazole

• ChemBase ID: 109544
• Molecular Formular: C12H9NS
• Molecular Mass: 199.27156
• Monoisotopic Mass: 199.04557029
• SMILES: Cc1nc2c(s1)ccc1c2cccc1
• Canonical SMILES: Cc1nc2c(s1)ccc1c2cccc1
• InChI: InChI=1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3
• InChIKey: OUXMJRMYZCEVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnaphtho[1,2-d][1,3]thiazole
• IUPAC Traditional name: 2-methylnaphtho[1,2-d][1,3]thiazole
• Synonyms: 2-Methyl-β-naphthothiazole; 2-Methylnaphtho[1,2-d]thiazole; 2-METHYL-β-NAPHTHOTHIAZOLE; 2-甲基-β-萘并噻唑; 2-甲基萘并[1,2-d]噻唑; 2-甲基萘并[1,2,d]噻唑

Database IDs

• CAS Number: 2682-45-3
• EC Number: 220-240-1
• MDL Number: MFCD00004951
• Beilstein Number: 7158
• PubChem SID: 162095147; 24897045
• PubChem CID: 75892

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2254825
• LogD (pH = 7.4): 3.2260065
• Log P: 3.2260132
• Molar Refractivity: 58.0196 cm^3
• Polarizability: 25.015102 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98 °C; 95-97 °C(lit.); 95-97°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H9NS

DETAILS

MP Biomedicals - 05211531

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M57804

Packaging
10, 25 g in glass bottle