9H-purine-2,6-diamine

• ChemBase ID: 90781
• Molecular Formular: C5H6N6
• Molecular Mass: 150.14134
• Monoisotopic Mass: 150.06539422
• SMILES: n1c[nH]c2c1c(nc(n2)N)N
• Canonical SMILES: Nc1nc(N)c2c(n1)[nH]cn2
• InChI: InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)
• InChIKey: MSSXOMSJDRHRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-purine-2,6-diamine; 7H-purine-2,6-diamine
• IUPAC Traditional name: 1H-purine-2,6-diamine; 2,6-diaminopurine
• Synonyms: 2,6-Diamino-9H-purine 97%; 2,6-Diaminopurine; 2-Aminoadenine; 2,6-Diaminopurine; 9H-Purine-2,6-diamine Sulfate Hydrate; 2-Aminoadenine Sulfate Hydrate; NSC 743 Sulfate Hydrate; SQ 21065 Sulfate Hydrate; 2,6-Diaminopurine Hemisulfate Hemihydrate; 2,6-二氨基嘌呤

Database IDs

• CAS Number: 1094-98-9; 1904-98-9; 69369-16-0
• EC Number: 217-605-2
• MDL Number: MFCD00071537; MFCD00213668
• Beilstein Number: 9624
• Merck Index: 142985
• PubChem SID: 162077512; 24854895
• PubChem CID: 30976
• CHEMBL: 388596
• Chemspider ID: 28738
• Wikipedia Title: 2,6-Diaminopurine

CALCULATED PROPERTIES

• Acid pKa: 9.76785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6815877
• LogD (pH = 7.4): -0.682835
• Log P: -0.68115264
• Molar Refractivity: 41.2457 cm^3
• Polarizability: 14.511582 Å^3
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2.38 g/L @ 20°C in water; Clear Yellow Solution at 200 mg + 4 mL of Formic Acid
• Apperance: Light Yellow Powder; White to yellow crystalline powder
• Melting Point: >300 °C(lit.); 117-122 °C; ca 302°C
• Density: 1.743 g/cm^3

Safety Information

• RTECS: UO7524000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40; 68
• Safety Statements: 26-27-36/37/39; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351; H341
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H6N6

DETAILS

Sigma Aldrich - 247847

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - D416700

2,6-Diaminopurine is an antagonist of naturally occurring purines.