1,4,5,6-tetrahydropyrimidine

• ChemBase ID: 149341
• Molecular Formular: C4H8N2
• Molecular Mass: 84.11972
• Monoisotopic Mass: 84.06874827
• SMILES: C1CNC=NC1
• Canonical SMILES: C1CCN=CN1
• InChI: InChI=1S/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)
• InChIKey: VBXZSFNZVNDOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6-tetrahydropyrimidine
• IUPAC Traditional name: 1,4,5,6-tetrahydropyrimidine
• Synonyms: 1,4,5,6-Tetrahydropyrimidine; NSC 72087; 1,4,5,6-Tetrahydropyrimidine; 1,4,5,6-四氢嘧啶

Database IDs

• CAS Number: 1606-49-1
• MDL Number: MFCD00012098
• PubChem SID: 24857650; 162243508
• PubChem CID: 137105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0344439
• LogD (pH = 7.4): -3.000286
• Log P: -0.6194386
• Molar Refractivity: 24.7223 cm^3
• Polarizability: 9.232384 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-89 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.024 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5194(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H8N2

DETAILS

Sigma Aldrich - 293334

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - T295550

Derivatives of 1,4,5,6-Tetrahydropyrimidine can act as neuromuscular blocking, cardiovascular and antidepressant agents.

REFERENCES

• Brimblecombe, R.W., et al.:Brit. J. Pharm., 37, 425 (1967)
• Weinhardt, K., et al.: J. Med. Chem., 28, 694 (1967)