4-methylpyrimidine-2-thiol hydrochloride

• ChemBase ID: 90272
• Molecular Formular: C5H7ClN2S
• Molecular Mass: 162.64048
• Monoisotopic Mass: 162.00184691
• SMILES: n1c(nc(cc1)C)S.Cl
• Canonical SMILES: Cc1ccnc(n1)S.Cl
• InChI: InChI=1S/C5H6N2S.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H
• InChIKey: UQJLPBLXSJWAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrimidine-2-thiol hydrochloride
• IUPAC Traditional name: 4-methylpyrimidine-2-thiol hydrochloride
• Synonyms: 2-MERCAPTO-4-METHYLPYRIMIDINE HYDROCHLORIDE; 4-Methyl-2-pyrimidinethiol hydrochloride; 2-Mercapto-4-methylpyrimidine hydrochloride; 2-Mercapto-4-methylpyrimidine hydrochloride; 4-Methylpyrimidine-2-thiol hydrochloride; 4-Methylpyrimidine-2-thiol hydrochloride; 4-甲基-2-嘧啶硫醇 盐酸盐; 2-巯基-4-甲基嘧啶 盐酸盐

Database IDs

• CAS Number: 6959-66-6
• EC Number: 230-152-5
• MDL Number: MFCD00012783
• Beilstein Number: 3691520
• PubChem SID: 162077104; 24896951
• PubChem CID: 2723697

CALCULATED PROPERTIES

• Acid pKa: 9.1307745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9529687
• LogD (pH = 7.4): 0.94540244
• Log P: 0.95309883
• Molar Refractivity: 35.2696 cm^3
• Polarizability: 13.374219 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 °C (dec.)(lit.); ca 265°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C5H6N2S · HCl

DETAILS

MP Biomedicals - 05202194

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M4805

Packaging
25, 100 g in poly bottle