1-(chloromethyl)-3,4-dihydroisoquinoline

• ChemBase ID: 252932
• Molecular Formular: C10H10ClN
• Molecular Mass: 179.6461
• Monoisotopic Mass: 179.05017701
• SMILES: N1=C(c2c(CC1)cccc2)CCl
• Canonical SMILES: ClCC1=NCCc2c1cccc2
• InChI: InChI=1S/C10H10ClN/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4H,5-7H2
• InChIKey: DJHLUJYURNDBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3,4-dihydroisoquinoline
• IUPAC Traditional name: 1-(chloromethyl)-3,4-dihydroisoquinoline
• Synonyms: 1-(chloromethyl)-3,4-dihydroisoquinoline

Database IDs

• CAS Number: 36177-79-4
• MDL Number: MFCD02656534
• PubChem SID: 164308842
• PubChem CID: 13728590

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8482126
• LogD (pH = 7.4): 2.3329346
• Log P: 2.3444633
• Molar Refractivity: 51.4774 cm^3
• Polarizability: 19.416035 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%