4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 54407
• Molecular Formular: C6H3ClIN3
• Molecular Mass: 279.46559
• Monoisotopic Mass: 278.90602279
• SMILES: n1cnc2c(c1Cl)c(c[nH]2)I
• Canonical SMILES: Ic1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C6H3ClIN3/c7-5-4-3(8)1-9-6(4)11-2-10-5/h1-2H,(H,9,10,11)
• InChIKey: CBWBJFJMNBPWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine; 6-Chloro-7-iodo-7-deazapurine; 4-氯-5-碘-7H-吡咯并[2,3-d]嘧啶; 6-氯-7-碘-7-脱氮嘌呤

Database IDs

• CAS Number: 123148-78-7
• MDL Number: MFCD09263258
• PubChem SID: 162059170
• PubChem CID: 14809281

CALCULATED PROPERTIES

• Acid pKa: 11.9282255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2622044
• LogD (pH = 7.4): 2.2690248
• Log P: 2.269126
• Molar Refractivity: 52.99 cm^3
• Polarizability: 20.379335 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-183 °C (D); 179-183(dec.)°C; ca 180°C dec.

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C6H3ClIN3

DETAILS

Sigma Aldrich - 699497

Packaging
1 g in glass bottle