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

• ChemBase ID: 46814
• Molecular Formular: C9H13Cl2N3O
• Molecular Mass: 250.12502
• Monoisotopic Mass: 249.04356741
• SMILES: n1c(cc(nc1)Cl)OCC1CNCC1.Cl
• Canonical SMILES: Clc1ncnc(c1)OCC1CNCC1.Cl
• InChI: InChI=1S/C9H12ClN3O.ClH/c10-8-3-9(13-6-12-8)14-5-7-1-2-11-4-7;/h3,6-7,11H,1-2,4-5H2;1H
• InChIKey: ZIEANXKKRDWOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560701
• PubChem SID: 162051577
• PubChem CID: 56830581

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2274895
• LogD (pH = 7.4): -2.068859
• Log P: 1.0120906
• Molar Refractivity: 55.6397 cm^3
• Polarizability: 21.199532 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false