1H-indol-5-amine hydrochloride

• ChemBase ID: 148939
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1cc2c(cc[nH]2)cc1N.Cl
• Canonical SMILES: Nc1ccc2c(c1)cc[nH]2.Cl
• InChI: InChI=1S/C8H8N2.ClH/c9-7-1-2-8-6(5-7)3-4-10-8;/h1-5,10H,9H2;1H
• InChIKey: CZRIFWIECZRIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-5-amine hydrochloride
• IUPAC Traditional name: 5-aminoindole hydrochloride
• Synonyms: 5-Indolamine hydrochloride; 5-Aminoindole hydrochloride; 5-吲哚胺 盐酸盐; 5-氨基吲哚 盐酸盐

Database IDs

• CAS Number: 65795-92-8
• MDL Number: MFCD00077647
• PubChem SID: 162243109; 24858568
• PubChem CID: 16211959

CALCULATED PROPERTIES

• 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
• 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

PROPERTIES

Physical Property

• Melting Point: 255-257 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 7-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H8N2 · HCl

DETAILS

Sigma Aldrich - 307203

Packaging
1 g in glass bottle