1H-indol-5-amine

• ChemBase ID: 10443
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: c1(ccc2c(c1)cc[nH]2)N
• Canonical SMILES: Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2
• InChIKey: ZCBIFHNDZBSCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-5-amine
• IUPAC Traditional name: 5-aminoindole
• Synonyms: (Indol-5-yl)amine; 1H-Indol-5-amine; 5-AMINOINDOLE; NSC 61452; 5-Indolamine; 5-Aminoindole; 1H-indol-5-amine; 5-Amino-1H-indole; 5-吲哚胺; 5-氨基吲哚

Database IDs

• CAS Number: 5192-03-0
• EC Number: 225-977-2
• MDL Number: MFCD00005679
• Beilstein Number: 112348
• PubChem SID: 24846038; 24891044; 160973750
• PubChem CID: 78867

CALCULATED PROPERTIES

• Molar Refractivity: 41.8449 cm^3
• Polarizability: 16.744516 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.389854
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2347664
• LogD (pH = 7.4): 1.2429762
• Log P: 1.2430818

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Grey Solid
• Melting Point: 122-124°C; 130-134°C; 131 - 133°C; 131-133 °C (dec.)(lit.); 133-136 °C; 134-136°C
• Hydrophobicity(logP): 0.905

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Air & Light Sensitive; AIR SENSITIVE, IRRITANT-HARMFUL, KEEP COLD; Harmful/Irritant/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (NT); 95%; 97%
• Grade: technical
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

MP Biomedicals - 05220062

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A59654

Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Smac mimetics that bind to the BIR2 domain of the anti-apoptotic protein XIAP1
• Cytotoxic and antimitotic agents2
• Insulin-like growth factor 1 receptor inhibitors3
• Antitumoral agents4
• Factor Xa inhibitor5
• Potential antivascular agents6
• Gli1-mediated transcription in the Hedgehog pathway7
• Inhibitors of receptor tyrosine kinase with antiangiogenic effects8
• PKCθ inhibitors9
• HIV protease inhibitors10

Sigma Aldrich - 08245

Application
Reactant for preparation of:
• Smac mimetics that bind to the BIR2 domain of the anti-apoptotic protein XIAP1
• Cytotoxic and antimitotic agents2
• Insulin-like growth factor 1 receptor inhibitors3
• Antitumoral agents4
• Factor Xa inhibitor5
• Potential antivascular agents6
• Gli1-mediated transcription in the Hedgehog pathway7
• Inhibitors of receptor tyrosine kinase with antiangiogenic effects8
• PKCθ inhibitors9
• HIV protease inhibitors10