1H-indol-7-amine

• ChemBase ID: 87801
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: [nH]1c2c(cccc2N)cc1
• Canonical SMILES: Nc1cccc2c1[nH]cc2
• InChI: InChI=1S/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2
• InChIKey: WTFWZOSMUGZKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-7-amine
• IUPAC Traditional name: 1H-indol-7-amine
• Synonyms: 7-Amino-1H-indole 97%; (Indol-7-yl)amine; 7-Indolylamine; 7-Aminoindole; 1H-Indol-7-ylamine; 1H-Indol-7-amine; 7-Indolamine; 7-氨基吲哚

Database IDs

• CAS Number: 5192-4-1; 5192/4/1; 5192-04-1
• EC Number: 000-000-0
• MDL Number: MFCD02093960
• Beilstein Number: 471787
• PubChem SID: 24845844; 162074841
• PubChem CID: 111634

CALCULATED PROPERTIES

• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.221764
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0746815
• LogD (pH = 7.4): 1.2404928
• Log P: 1.2430818
• Molar Refractivity: 41.8449 cm^3
• Polarizability: 16.74905 Å^3

PROPERTIES

Physical Property

• Melting Point: 90-91°C; 90-91°C; 96-100 °C

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; 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% (HPLC); 97%
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

Sigma Aldrich - 05334

Caution
may discolor to brown on storage
Application
Reactant for preparation of:
• Fluorescent anion receptors and sensors1,2
• Sulfate receptors3
• Protein Kinase C θ (PKCθ) inhibitors4
• Factor Xa Inhibitors5
• Aurora kinase inhibitor
• Antagonist of Mineralocorticoid Receptor6
• Potent histone deacetylase (HDAC) inhibitors7
• TRPV1 antagonists8
• Derivatives of N-(7-indolyl)benzenesulfonamide as cell cycle inhibitors9