4-chloro-6-(pyrrolidin-3-yloxy)pyrimidine hydrochloride

• ChemBase ID: 47390
• Molecular Formular: C8H11Cl2N3O
• Molecular Mass: 236.09844
• Monoisotopic Mass: 235.02791735
• SMILES: c1(ncnc(c1)Cl)OC1CCNC1.Cl
• Canonical SMILES: Clc1ncnc(c1)OC1CNCC1.Cl
• InChI: InChI=1S/C8H10ClN3O.ClH/c9-7-3-8(12-5-11-7)13-6-1-2-10-4-6;/h3,5-6,10H,1-2,4H2;1H
• InChIKey: AJGAWMDORXWWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(pyrrolidin-3-yloxy)pyrimidine hydrochloride
• IUPAC Traditional name: 4-chloro-6-(pyrrolidin-3-yloxy)pyrimidine hydrochloride
• Synonyms: 4-Chloro-6-(3-pyrrolidinyloxy)pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD13561254
• PubChem SID: 162052153
• PubChem CID: 56831264

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3318527
• LogD (pH = 7.4): -1.7557894
• Log P: 0.89454204
• Molar Refractivity: 50.6561 cm^3
• Polarizability: 19.370178 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false