4,6-diaminopyrimidine-2-thiol hydrate

• ChemBase ID: 148772
• Molecular Formular: C4H8N4OS
• Molecular Mass: 160.19752
• Monoisotopic Mass: 160.0418819
• SMILES: c1c(nc(nc1N)S)N.O
• Canonical SMILES: Nc1cc(N)nc(n1)S.O
• InChI: InChI=1S/C4H6N4S.H2O/c5-2-1-3(6)8-4(9)7-2;/h1H,(H5,5,6,7,8,9);1H2
• InChIKey: SHPHVYKOHUSHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diaminopyrimidine-2-thiol hydrate
• IUPAC Traditional name: 4,6-diaminopyrimidine-2-thiol hydrate
• Synonyms: 4,6-Diamino-2-pyrimidinethiol; 4,6-Diamino-2-mercaptopyrimidine hydrate; 4,6-Diamino-2-pyrimidinethiol hydrate; 4,6-二氨基嘧啶-2-硫醇; 4,6-二氨基-2-巯基嘧啶 水合物; 4,6-二氨基-2-巯基嘧啶水合物

Database IDs

• CAS Number: 1004-39-3; 1004-39-3(anhydrous)
• EC Number: 213-721-2
• MDL Number: MFCD00149406
• Beilstein Number: 124937
• PubChem SID: 24847680; 162242947
• PubChem CID: 16211239

CALCULATED PROPERTIES

• Acid pKa: 9.143405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35235053
• LogD (pH = 7.4): 0.34531
• Log P: 0.35279182
• Molar Refractivity: 40.7059 cm^3
• Polarizability: 13.914099 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%; 99%, water ca 0.5-1 mol
• Empirical Formula (Hill Notation): C4H6N4S · xH2O

DETAILS

Sigma Aldrich - 125830

Packaging
25 g in poly bottle