1-methanesulfonyl-2,3-dihydro-1H-indol-5-amine

• ChemBase ID: 10214
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(ccc2c(c1)CCN2S(=O)(=O)C)N
• Canonical SMILES: Nc1ccc2c(c1)CCN2S(=O)(=O)C
• InChI: InChI=1S/C9H12N2O2S/c1-14(12,13)11-5-4-7-6-8(10)2-3-9(7)11/h2-3,6H,4-5,10H2,1H3
• InChIKey: JLXKFJCABSSCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-2,3-dihydro-1H-indol-5-amine
• IUPAC Traditional name: 1-methanesulfonyl-2,3-dihydroindol-5-amine
• Synonyms: 5-Amino-1-(methylsulphonyl)indoline; 5-Amino-2,3-dihydro-1-(methylsulphonyl)-1H-indole; 1-methanesulfonyl-2,3-dihydro-1H-indol-5-amine; 2,3-Dihydro-1-(methylsulfonyl)-(1H)-indole-5-amine; 1-(methylsulfonyl)indolin-5-amine

Database IDs

• CAS Number: 299921-01-0
• MDL Number: MFCD01319362
• PubChem SID: 160973521
• PubChem CID: 735917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23902339
• LogD (pH = 7.4): -0.21923468
• Log P: -0.21897638
• Molar Refractivity: 55.6479 cm^3
• Polarizability: 21.58726 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: >95%