4-chloro-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 18788
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1nc2c(c(n1)Cl)cc[nH]2
• Canonical SMILES: Clc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
• InChIKey: BPTCCCTWWAUJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloropyrrolo[2,3-d]pyrimidine; NSC 64952; 6-Chloro-7-deazapurine; 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine; 6-Chloro-7-deazapurine; 4-Chloro-1H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine; 6-Chloro-7-deazapurine; 6-氯-7-氮杂嘌呤; 4-氯-7H-吡咯并[2,3-d]嘧啶; 4-氯吡咯并嘧啶

Database IDs

• CAS Number: 3680-69-1
• MDL Number: MFCD01686865
• PubChem SID: 160982095
• PubChem CID: 5356682

CALCULATED PROPERTIES

• Acid pKa: 13.275963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3120469
• LogD (pH = 7.4): 1.3398147
• Log P: 1.3401814
• Molar Refractivity: 39.6275 cm^3
• Polarizability: 15.043498 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Greenish Yellow Solid
• Melting Point: 183-184°C; 186-188 °C; 188-189°C (dec.); 188-194 °C; 188-194°C; 190-192°C; 195 - 197°C
• Hydrophobicity(logP): 1.152

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Toxic
• RTECS: UY9360000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25; 36/37/38
• Safety Statements: 26-37; 45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >97%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4ClN3

DETAILS

Sigma Aldrich - 699489

Packaging
1 g in glass bottle