pyrimidin-2-amine

• ChemBase ID: 90060
• Molecular Formular: C4H5N3
• Molecular Mass: 95.1026
• Monoisotopic Mass: 95.04834718
• SMILES: n1c(nccc1)N
• Canonical SMILES: Nc1ncccn1
• InChI: InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)
• InChIKey: LJXQPZWIHJMPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-2-amine
• IUPAC Traditional name: 2-aminopyrimidine
• Synonyms: pyrimidin-2-amine; Pyrimidin-2-amine; 2-Aminopyrimidine; 2-Pyrimidinamine; 2-Aminopyrimidine; 2-嘧啶胺; 2-氨基嘧啶

Database IDs

• CAS Number: 109-12-6
• EC Number: 203-648-4
• MDL Number: MFCD00006089
• Beilstein Number: 107014
• PubChem SID: 162076915; 24846327; 24891286
• PubChem CID: 7978

CALCULATED PROPERTIES

• Acid pKa: 16.635122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10589482
• LogD (pH = 7.4): -0.10047406
• Log P: -0.10040448
• Molar Refractivity: 27.3687 cm^3
• Polarizability: 9.685953 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126 °C; 122-126 °C(lit.); 122-126°C; 123-127°C; 124 - 126°C
• Boiling Point: 159°C/186mm
• Hydrophobicity(logP): -0.324

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: UV6326000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); 95%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C4H5N3

DETAILS

MP Biomedicals - 02100635

Crystalline

Sigma Aldrich - A78608

Packaging
100, 500 g in poly bottle
5 g in glass bottle