4-methoxy-2-(piperazin-1-yl)pyrimidine hydrochloride

• ChemBase ID: 297788
• Molecular Formular: C9H15ClN4O
• Molecular Mass: 230.6946
• Monoisotopic Mass: 230.0934388
• SMILES: COc1ccnc(n1)N1CCNCC1.Cl
• Canonical SMILES: COc1ccnc(n1)N1CCNCC1.Cl
• InChI: InChI=1S/C9H14N4O.ClH/c1-14-8-2-3-11-9(12-8)13-6-4-10-5-7-13;/h2-3,10H,4-7H2,1H3;1H
• InChIKey: MRMNURXLOQUKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(piperazin-1-yl)pyrimidine hydrochloride
• IUPAC Traditional name: 4-methoxy-2-(piperazin-1-yl)pyrimidine hydrochloride
• Synonyms: 4-Methoxy-2-(1-piperazinyl)pyrimidine hydrochloride; 4-甲氧基-2-(1-哌嗪基)嘧啶盐酸盐

Database IDs

• MDL Number: MFCD12407083
• PubChem SID: 180683319
• PubChem CID: 21073400

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.172194
• LogD (pH = 7.4): -0.5594035
• Log P: 0.73742324
• Molar Refractivity: 54.629 cm^3
• Polarizability: 20.375017 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%