3-methylisoquinoline

• ChemBase ID: 69277
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: c1nc(cc2ccccc12)C
• Canonical SMILES: Cc1ncc2c(c1)cccc2
• InChI: InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
• InChIKey: FVVXWRGARUACNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylisoquinoline
• IUPAC Traditional name: isoquinolone-3-methyl
• Synonyms: 3-Methylisoquinoline; 3-Methylisoquinoline; 3-甲基异喹啉

Database IDs

• CAS Number: 1125-80-0
• EC Number: 214-412-5
• MDL Number: MFCD00024139
• PubChem SID: 24847932; 162035004
• PubChem CID: 14306

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.351692
• LogD (pH = 7.4): 1.862614
• Log P: 1.8764203
• Molar Refractivity: 44.9428 cm^3
• Polarizability: 18.836527 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.)
• Boiling Point: 251 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: NX2000000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C10H9N

DETAILS

Sigma Aldrich - 129895

Packaging
1 g in glass bottle