2-(1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 102816
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: Cl.NCCc1c[nH]c2c1cccc2
• Canonical SMILES: NCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C10H12N2.ClH/c11-6-5-8-7-12-10-4-2-1-3-9(8)10;/h1-4,7,12H,5-6,11H2;1H
• InChIKey: KDFBGNBTTMPNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: tryptamine hydrochloride
• Synonyms: 2-(3-Indolyl)ethylamine hydrochloride; 3-(2-Aminoethyl)indole hydrochloride; TRYPTAMINE HYDROCHLORIDE; Tryptamine hydrochloride; 2-(1H-indol-3-yl)ethanamine hydrochloride; β-吲哚基乙胺 盐酸盐; 3-(2-氨乙基)吲哚 盐酸盐; 色胺 盐酸盐; 色胺盐酸盐

Database IDs

• CAS Number: 343-94-2
• EC Number: 206-446-4
• MDL Number: MFCD00012682
• Beilstein Number: 3568419
• Merck Index: 149796
• PubChem SID: 24278134; 24889915; 162091286
• PubChem CID: 67652

CALCULATED PROPERTIES

• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.170311
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.5201834
• LogD (pH = 7.4): -0.7703921
• Log P: 1.4864374
• Molar Refractivity: 50.3729 cm^3
• Polarizability: 20.77308 Å^3

PROPERTIES

Physical Property

• Melting Point: 252-255°C; 253-255 °C; 253-255 °C(lit.)

Safety Information

• Storage Condition: 0°C
• RTECS: NL4375000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (AT); 95+%; 98%; 98+%; 99%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C10H12N2 · HCl
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02103143

Yellow crystals
Hydrochloride
Purity: 98%

Sigma Aldrich - 246557

Biochem/physiol Actions
Vasoactive; may have a neuromodulator function.
Other Notes
Biogenic amine formed from the decarboxylation of tryptophan by L-aromatic amino acid decarboxylase.
Packaging
25 g in poly bottle
5 g in glass bottle
Application
Reactant for preparation of:
• Tryptamine derivatives as inhibitors against hepatitis B virus1
• Carbamoyl epipodophyllotoxins as potential antitumor agents2
• Anthranilic acid derivatives as CCK receptor antagonists3
• Brassinin derivatives as indoleamine 2,3-dioxygenase inhibitors4
• Antispasmodic agents5
• β-carbolinium cations as new antimalarial agents6

Sigma Aldrich - 93650

Biochem/physiol Actions
Vasoactive; may have a neuromodulator function.
Other Notes
Biogenic amine formed from the decarboxylation of tryptophan by L-aromatic amino acid decarboxylase.
Substrate for the assay of arylamine N-methyltransferase7; and for the determination of monoamine oxidase activity in tissue homogenates8
Application
Reactant for preparation of:
• Tryptamine derivatives as inhibitors against hepatitis B virus1
• Carbamoyl epipodophyllotoxins as potential antitumor agents2
• Anthranilic acid derivatives as CCK receptor antagonists3
• Brassinin derivatives as indoleamine 2,3-dioxygenase inhibitors4
• Antispasmodic agents5
• β-carbolinium cations as new antimalarial agents6