pyrimidine-4,5-diamine

• ChemBase ID: 108848
• Molecular Formular: C4H6N4
• Molecular Mass: 110.11724
• Monoisotopic Mass: 110.05924621
• SMILES: Nc1cncnc1N
• Canonical SMILES: Nc1ncncc1N
• InChI: InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)
• InChIKey: PPAULTVPKLVLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4,5-diamine
• IUPAC Traditional name: 4,5-diaminopyrimidine
• Synonyms: 4,5-DIAMINOPYRIMIDINE; 4,5-Diaminopyrimidine; pyrimidine-4,5-diamine; 4,5-二氨基嘧啶

Database IDs

• CAS Number: 13754-19-3
• EC Number: 237-339-0
• MDL Number: MFCD00006113
• Beilstein Number: 112646
• PubChem SID: 162094994; 24893690; 24860130
• PubChem CID: 83703
• Chemspider ID: 75525
• Wikipedia Title: 4,5-Diaminopyrimidine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4322351
• LogD (pH = 7.4): -1.0229414
• Log P: -1.0136589
• Molar Refractivity: 32.4366 cm^3
• Polarizability: 10.841847 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~200 °C; 204-206 °C; 204-206 °C(lit.)
• Boiling Point: 229 °C (32 mmHg); 229 °C/32 mmHg(lit.)

Safety Information

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

Product Information

• Purity: ≥95.0% (NT); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C4H6N4

DETAILS

MP Biomedicals - 05208970

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D24501

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 33340

Caution
may discolor to yellow on storage