isoquinolin-4-amine

• ChemBase ID: 64562
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: n1cc(c2c(c1)cccc2)N
• Canonical SMILES: Nc1cncc2c1cccc2
• InChI: InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2
• InChIKey: ISIUXVGHQFJYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-4-amine
• IUPAC Traditional name: isoquinolin-4-amine
• Synonyms: 4-Aminoisoquinoline; isoquinolin-4-amine; 4-Isoquinolinamine; NSC 170840; 4-Amino Isoquinoline; 4-Aminoisoquinoline; Isoquinolin-4-amine

Database IDs

• CAS Number: 23687-25-4
• EC Number: 245-823-8
• MDL Number: MFCD00034752
• PubChem SID: 162030301
• PubChem CID: 90237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5881658
• LogD (pH = 7.4): 0.909105
• Log P: 0.91612417
• Molar Refractivity: 45.0517 cm^3
• Polarizability: 18.158134 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-113 °C; 107-113°C
• Hydrophobicity(logP): 1.492

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C9H8N2

DETAILS

Sigma Aldrich - 734225

Packaging
1 g in glass bottle

Toronto Research Chemicals - A611600

Used for synthesis of Rho kinase inhibitors.

REFERENCES

• 5) Kimura, K; Science 1996, 273, 245,,19) Amano, M; J Biol Chem 1999, 274, 32418,,,28a) Gassel, M; J Mol Biol 2003, 329, 1021