pyrimidin-4-amine

• ChemBase ID: 67116
• Molecular Formular: C4H5N3
• Molecular Mass: 95.1026
• Monoisotopic Mass: 95.04834718
• SMILES: c1nc(ccn1)N
• Canonical SMILES: Nc1ccncn1
• InChI: InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)
• InChIKey: OYRRZWATULMEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-4-amine
• IUPAC Traditional name: pyrimidin-4-amine
• Synonyms: 4-Pyrimidinamine; 4-Aminopyrimidine; Pyrimidin-4-amine; 4-Aminopyrimidine; pyrimidin-4-amine; 4-氨基嘧啶

Database IDs

• CAS Number: 591-54-8
• MDL Number: MFCD00006112
• PubChem SID: 162032852; 24855837
• PubChem CID: 68958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47133988
• LogD (pH = 7.4): -0.18997876
• Log P: -0.18473297
• Molar Refractivity: 27.7362 cm^3
• Polarizability: 9.681904 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-152°C; 147-152°C; 149 - 151°C; 154-156 °C(lit.)
• Hydrophobicity(logP): -0.324

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H5N3

DETAILS

Sigma Aldrich - 261823

Packaging
1 g in glass bottle
250 mg in glass bottle