3-amino-1-methyl-2,3-dihydro-1H-indol-2-one hydrate hydrochloride

• ChemBase ID: 144368
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: CN1c2ccccc2C(C1=O)N.O.Cl
• Canonical SMILES: O=C1C(N)c2c(N1C)cccc2.O.Cl
• InChI: InChI=1S/C9H10N2O.ClH.H2O/c1-11-7-5-3-2-4-6(7)8(10)9(11)12;;/h2-5,8H,10H2,1H3;1H;1H2
• InChIKey: WAIWFQPZOGARAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-2,3-dihydro-1H-indol-2-one hydrate hydrochloride
• IUPAC Traditional name: 3-amino-1-methyl-3H-indol-2-one hydrate hydrochloride
• Synonyms: 3-Amino-1-methyl-1,3-dihydro-2H-indol-2-one hydrochloride hydrate

Database IDs

• MDL Number: MFCD18428109
• PubChem SID: 162238583
• PubChem CID: 53398969

CALCULATED PROPERTIES

• Molar Refractivity: 45.6965 cm^3
• Polarizability: 17.83779 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.418213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8511131
• LogD (pH = 7.4): -0.23892342
• Log P: 0.114075996

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H13ClN2O2

DETAILS

Sigma Aldrich - CBR01051

Analysis Note
may contain up to 1.5 eq HCl, 2 eq water and/or trace amounts NH4Cl
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.