3-(aminomethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 259216
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1(=O)Nc2c(C1CN)cccc2
• Canonical SMILES: NCC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C9H10N2O/c10-5-7-6-3-1-2-4-8(6)11-9(7)12/h1-4,7H,5,10H2,(H,11,12)
• InChIKey: RPCWYJTZFRGQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(aminomethyl)-1,3-dihydroindol-2-one
• Synonyms: 3-(aminomethyl)-2,3-dihydro-1H-indol-2-one; 3-(aminomethyl)indolin-2-one

Database IDs

• CAS Number: 412332-18-4
• MDL Number: MFCD06739054
• PubChem SID: 164315126
• PubChem CID: 595690

CALCULATED PROPERTIES

• Acid pKa: 11.801333
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.551315
• LogD (pH = 7.4): -1.0218633
• Log P: 0.22738351
• Molar Refractivity: 47.5916 cm^3
• Polarizability: 17.840536 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.047

Product Information

• Purity: 95%; 98%