5-chloro-2-methylquinoline trihydrate

• ChemBase ID: 92033
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: n1c(ccc2c(cccc12)Cl)C.O.O.O
• Canonical SMILES: Cc1ccc2c(n1)cccc2Cl.O.O.O
• InChI: InChI=1S/C10H8ClN.3H2O/c1-7-5-6-8-9(11)3-2-4-10(8)12-7;;;/h2-6H,1H3;3*1H2
• InChIKey: JXVKLKXHTBMKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylquinoline trihydrate
• IUPAC Traditional name: 5-chloro-2-methylquinoline trihydrate
• Synonyms: 5-Chloroquinaldine trihydrate

Database IDs

• CAS Number: 4964-69-6
• MDL Number: MFCD07783048
• PubChem SID: 162078731
• PubChem CID: 44119736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.832743
• LogD (pH = 7.4): 2.8658755
• Log P: 2.8663154
• Molar Refractivity: 49.3756 cm^3
• Polarizability: 20.603958 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C