1H-isoindol-3-amine hydrochloride

• ChemBase ID: 85189
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: N1=C(c2ccccc2C1)N.Cl
• Canonical SMILES: NC1=NCc2c1cccc2.Cl
• InChI: InChI=1S/C8H8N2.ClH/c9-8-7-4-2-1-3-6(7)5-10-8;/h1-4H,5H2,(H2,9,10);1H
• InChIKey: MRLAJFUGSBSFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-isoindol-3-amine hydrochloride
• IUPAC Traditional name: 3H-isoindol-1-amine hydrochloride
• Synonyms: 1H-isoindol-3-amine hydrochloride; 1H-Isoindol-3-amine hydrochloride; 3-Amino-1H-isoindole hydrochloride; 3-Amino-1H-isoindole hydrochloride; 3-氨基-1H-异吲哚 盐酸盐

Database IDs

• CAS Number: 76644-74-1
• MDL Number: MFCD00191737
• PubChem SID: 24866042; 162072305
• PubChem CID: 2795203

CALCULATED PROPERTIES

• Acid pKa: 14.561257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5324831
• LogD (pH = 7.4): -0.9853683
• Log P: 0.86861765
• Molar Refractivity: 40.7669 cm^3
• Polarizability: 15.131948 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 °C (dec.)(lit.); 130°C

Safety Information

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

• Salt Data: HCl
• Empirical Formula (Hill Notation): C8H8N2 · HCl

DETAILS

Sigma Aldrich - 415928

Packaging
1, 5 g in glass bottle
Application

• Reactant for preparation of compounds for use in genetic assays1,2