5-chloropyrimidin-2-amine

• ChemBase ID: 6834
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: c1(ncc(cn1)Cl)N
• Canonical SMILES: Clc1cnc(nc1)N
• InChI: InChI=1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
• InChIKey: OQZMDDKDHRIGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidin-2-amine
• IUPAC Traditional name: 5-chloropyrimidin-2-amine
• Synonyms: 5-Chloro-2-pyrimidinamine; 2-Amino-5-chloropyrimidine; 2-Amino-5-chloropyrimidine; 5-Chloro-2-pyrimidinamine; 5-chloro-pyrimidin-2-ylamine; 5-chloropyrimidin-2-amine; 2-氨基-5-氯嘧啶

Database IDs

• CAS Number: 5428-89-7
• EC Number: 226-581-2
• MDL Number: MFCD00014604
• Beilstein Number: 110914
• PubChem SID: 160970141; 24883840
• PubChem CID: 79479

CALCULATED PROPERTIES

• Acid pKa: 16.584192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50331193
• LogD (pH = 7.4): 0.50363606
• Log P: 0.5036402
• Molar Refractivity: 32.1735 cm^3
• Polarizability: 11.639226 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 234 °C; 235 - 238°C; 235°C; 235°C; 235-238 °C(lit.); 235-241°C
• Hydrophobicity(logP): 0.435

Safety Information

• Storage Warning: Irritant
• RTECS: UV6329500
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41; 36/37/38; R:10
• Safety Statements: 26-36/37; 26-37; S:9-16-29
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4ClN3

DETAILS

MP Biomedicals - 05222384

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 651567

Packaging
1, 5 g in glass bottle