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

• ChemBase ID: 6256
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: NCCc1c[nH]c2c1cccc2
• Canonical SMILES: NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
• InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: tryptamine
• Synonyms: 2-(1H-INDOL-3-YL)ETHANAMINE; 1H-Indole-3-ethanamine; 2-(1H-Indol-3-yl)ethan-1-amine; 2-(1H-Indol-3-yl)ethanamine; 3-(2-Aminoethyl)-1H-indole; 3-Indoleethanamine; 3-Indoleethylamine; NSC 165212; Tryptamin; β-(3-Indolyl)ethylamine; Tryptamine; 2-(1H-Indol-3-yl)ethylamine; 3-(2-Aminoethyl)-1H-indole; 2-(1H-Indol-3-yl)-ethylamine; 3-(2-Aminoethyl)Indole; 2-(3-Indolyl)Ethylamine; TRYPTAMINE FREE BASE; Tryptamine; Tryptamine; β-吲哚基乙胺; 3-(2-氨乙基)吲哚; 色胺

Database IDs

• CAS Number: 61-54-1
• EC Number: 200-510-5
• MDL Number: MFCD00005661
• Beilstein Number: 125513
• Merck Index: 149796
• PubChem SID: 160969681; 99445124; 24851608
• PubChem CID: 1150
• CHEMBL: 6640
• IUPHAR ligand ID: 125
• Wikipedia Title: Tryptamine

CALCULATED PROPERTIES

JChem

• 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
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.21
• LOG S: -2.08
• Solubility (Water): 1.34e+00 g/l

PROPERTIES

Physical Property

• Solubility: Acetone; Ethanol
• Apperance: white crystalline; White to Orange Solid
• Melting Point: 111-116°C; 113-116 °C; 113-116 °C(lit.); 113-116°C; 113-117°C; 115-118 °C; 118
• Boiling Point: 137 °C/0.15 mmHg(lit.); 137°C @ 0.15 mm; 137°C/1.5mm; 137°C/0.15mm
• Flash Point: 185 °C; 185°C; 185°C(365°F); 365 °F

Safety Information

• Storage Condition: 0°C; -20°C Freezer
• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• RTECS: NL4020000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38; R:36/37/38
• Safety Statements: 26; 26-36/37; S:20-25-26-37/39
• TSCA Listed: false; 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: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ≥99%; ≥98.0% (NT); ≥99%; 98%; 98+%
• Grade: purum
• Ignition Residue: ≤0.05%
• Empirical Formula (Hill Notation): C10H12N2

DETAILS

MP Biomedicals - 02190279

Free Base
(3-[2-Aminoethyl]indole)
White crystals
Purity: 99+%

DrugBank - DB08653

Drug information: experimental

Sigma Aldrich - T2891

包装
10 mg in autosmp vl
Biochem/physiol Actions
具有血管活性；可能具有神经调质功能；由色氨酸经 L-芳香氨基酸脱羧酶作用进行脱羧而形成的生物胺。

Sigma Aldrich - 93640

Biochem/physiol Actions
Vasoactive; may have a neuromodulator function; biogenic amine formed from the decarboxylation of tryptophan by L-aromatic amino acid decarboxylase.

Sigma Aldrich - 193747

Packaging
10, 50 g in glass bottle
Biochem/physiol Actions
Vasoactive; may have a neuromodulator function; biogenic amine formed from the decarboxylation of tryptophan by L-aromatic amino acid decarboxylase.

Sigma Aldrich - 93639

Biochem/physiol Actions
Vasoactive; may have a neuromodulator function; biogenic amine formed from the decarboxylation of tryptophan by L-aromatic amino acid decarboxylase.

Toronto Research Chemicals - T894600

Tryptamine is a monoamine alkaloid found in plants. Tryptamine is commonly used in the preparation of biologically active compounds such as neurotransmitters and psychedelics.