1-(6-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 10235
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(c2cc(N)ccc2CC1)C(=O)C
• Canonical SMILES: Nc1ccc2c(c1)N(CC2)C(=O)C
• InChI: InChI=1S/C10H12N2O/c1-7(13)12-5-4-8-2-3-9(11)6-10(8)12/h2-3,6H,4-5,11H2,1H3
• InChIKey: LOZKZWIQDVEDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-amino-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-6-amino-2,3-dihydro-1H-indole; 1-Acetyl-2,3-dihydro-1H-indol-6-amine; 1-Acetyl-6-aminoindoline; 1-(6-Amino-2,3-dihydro-indol-1-yl)ethanone; 1-Acetyl-6-amino-2,3-dihydroindole; 6-Amino-N-acetylindoline; NSC 87623; 1-Acetyl-6-aminoindoline; 1-Acetyl-6-amino-2,3-dihydro-(1H)-indole; 1-乙酰基-6-氨基吲哚

Database IDs

• CAS Number: 62368-29-0
• MDL Number: MFCD00056021
• PubChem SID: 24891266; 160973542
• PubChem CID: 258564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27566218
• LogD (pH = 7.4): 0.2858533
• Log P: 0.2859848
• Molar Refractivity: 52.0469 cm^3
• Polarizability: 19.296839 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow to light brown powder
• Melting Point: 182-185°C

Safety Information

• Storage Warning: Harmful/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%

DETAILS

Sigma Aldrich - A7675

包装
1 g in poly bottle
Application
Reactant for preparation of:
• Transient receptor potential cation channel V1 (TRPV1) antagonists1
• Inhibitor of the human immunodeficiency virus (HIV) envelope glycoprotein gp120 binding to the cluster of differentiation 4 (CD4) receptor2
• Antiproliferative agents3
• Serotonin 5-HT2C/2B receptor antagonists4