2,6-dichloro-9H-purine

• ChemBase ID: 44440
• Molecular Formular: C5H2Cl2N4
• Molecular Mass: 189.00218
• Monoisotopic Mass: 187.96565144
• SMILES: n1c2c(c(nc1Cl)Cl)nc[nH]2
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]cn2
• InChI: InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
• InChIKey: RMFWVOLULURGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-9H-purine; 2,6-dichloro-7H-purine
• IUPAC Traditional name: 2,6-dichloro-9H-purine; 2,6-dichloro-7H-purine
• Synonyms: 2,6-Dichloro-9H-purine; 2,6-Dichloropurine; 2,6-DICHLORO PURINE; 2,6-Dichloro-9H-purine; 2,6-Dichloro-1H-purine; NSC 18395; 2,6-Dichloropurine; 2,6-二氯嘌呤

Database IDs

• CAS Number: 5451-40-1
• EC Number: 226-681-6
• MDL Number: MFCD07357405; MFCD00077725
• Beilstein Number: 9354
• PubChem SID: 24894122; 24862370; 162049203
• PubChem CID: 5324412

CALCULATED PROPERTIES

• Acid pKa: 9.298919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4361647
• LogD (pH = 7.4): 1.431339
• Log P: 1.4362279
• Molar Refractivity: 42.9501 cm^3
• Polarizability: 16.296618 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Hot Ethanol; Hot Methanol
• Apperance: White To Off-White Solid
• Melting Point: 184-186°C; 184-186°C; 185-195 °C (dec.)(lit.); 185-195°C; ca 184-186°C dec.

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: >98%; ≥97.0% (AT); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H2Cl2N4

DETAILS

MP Biomedicals - 05221505

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D73103

Application
Suzuki-Miyaura cross-coupling between halopurines and arylboronic acids in water-acetonitrile.1
Packaging
1, 5, 10 g in glass bottle