1H-isoindol-3-amine

• ChemBase ID: 277642
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N1=C(c2c(C1)cccc2)N
• Canonical SMILES: NC1=NCc2c1cccc2
• InChI: InChI=1S/C8H8N2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H2,9,10)
• InChIKey: MTKKGHVQPVOXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-isoindol-3-amine
• IUPAC Traditional name: 3H-isoindol-1-amine
• Synonyms: 1H-isoindol-3-amine

Database IDs

• MDL Number: MFCD00993413
• PubChem SID: 164333552
• PubChem CID: 427859

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

• Hydrophobicity(logP): 0.456

Product Information

• Purity: 95%