1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride

• ChemBase ID: 160263
• Molecular Formular: C4H10ClN3
• Molecular Mass: 135.5953
• Monoisotopic Mass: 135.05632502
• SMILES: C1CCNC(=N1)N.Cl
• Canonical SMILES: NC1=NCCCN1.Cl
• InChI: InChI=1S/C4H9N3.ClH/c5-4-6-2-1-3-7-4;/h1-3H2,(H3,5,6,7);1H
• InChIKey: GRHGTRIHFULSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride
• IUPAC Traditional name: 1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride
• Synonyms: 1,4,5,6-Tetrahydro-2-pyrimidinamine Monohydrochloride; 2-Amino-1,4,5,6-tetrahydropyrimidine Hydrochloride; 1,4,5,6-tetrahydropyrimidin-2-amine hydrochloride

Database IDs

• CAS Number: 26893-39-0
• MDL Number: MFCD08704591
• PubChem SID: 162254398
• PubChem CID: 22557527

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2625566
• LogD (pH = 7.4): -3.2609136
• Log P: -0.84711874
• Molar Refractivity: 28.0116 cm^3
• Polarizability: 10.38061 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -1.213

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A629980

Used for preparation of N-Aryl-N'[(1,4,5,6-tetrahydropyrimidin-2-yl)- or (4,5,6,7-tetrahydro-1-H-1,3-diazepin-2-yl]ureas for intestinal disorders and as antihypertensives.

REFERENCES

• Moore, W.M., et al.: J. Med. Chem., 39, 669 (1996)