5-amino-2,3-dihydro-1H-isoindole-2-carbaldehyde

• ChemBase ID: 274664
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1(Cc2c(C1)ccc(c2)N)C=O
• Canonical SMILES: O=CN1Cc2c(C1)ccc(c2)N
• InChI: InChI=1S/C9H10N2O/c10-9-2-1-7-4-11(6-12)5-8(7)3-9/h1-3,6H,4-5,10H2
• InChIKey: FJRIJCZUSRTPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1H-isoindole-2-carbaldehyde
• IUPAC Traditional name: 5-amino-1,3-dihydroisoindole-2-carbaldehyde
• Synonyms: 5-amino-2,3-dihydro-1H-isoindole-2-carbaldehyde

Database IDs

• MDL Number: MFCD18838936
• PubChem SID: 164330574
• PubChem CID: 54593311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0018066559
• LogD (pH = 7.4): 0.014922009
• Log P: 0.01513956
• Molar Refractivity: 47.6364 cm^3
• Polarizability: 17.463528 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.521

Product Information

• Purity: 95%