isoquinolin-1-amine

• ChemBase ID: 151231
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c1ccc2c(c1)ccnc2N
• Canonical SMILES: Nc1nccc2c1cccc2
• InChI: InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
• InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-1-amine
• IUPAC Traditional name: 1-isoquinolinamine
• Synonyms: Isoquinolin-1-amine; 1-Aminoisoquinoline; 1-氨基异喹啉

Database IDs

• CAS Number: 1532-84-9
• EC Number: 216-243-2
• MDL Number: MFCD00024137
• PubChem SID: 162245387; 24850758
• PubChem CID: 73742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25008172
• LogD (pH = 7.4): 1.3340108
• Log P: 1.5105817
• Molar Refractivity: 45.3652 cm^3
• Polarizability: 18.156668 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C9H8N2

DETAILS

Sigma Aldrich - 178594

Packaging
1, 5 g in glass bottle