2-(5-chloro-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 34023
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCN)Cl.Cl
• Canonical SMILES: NCCc1c[nH]c2c1cc(Cl)cc2.Cl
• InChI: InChI=1S/C10H11ClN2.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6,13H,3-4,12H2;1H
• InChIKey: PBANXRNIXGEHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-chloro-1H-indol-3-yl)ethanamine hydrochloride
• Synonyms: 2-(5-Chloro-1H-indol-3-yl)ethanamine hydrochloride; 2-(5-Chloro-3-indolyl)ethylamine hydrochloride; 5-Chlorotryptamine hydrochloride; 5-氯靛胺盐酸盐

Database IDs

• CAS Number: 942-26-7; 3764-94-1
• EC Number: 213-387-8
• MDL Number: MFCD00051990
• Beilstein Number: 3718105
• PubChem SID: 160997330
• PubChem CID: 2827494

CALCULATED PROPERTIES

• Acid pKa: 17.055782
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9158608
• LogD (pH = 7.4): -0.16246983
• Log P: 2.0904822
• Molar Refractivity: 55.1777 cm^3
• Polarizability: 22.54476 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C; ca 290°C dec.
• Hydrophobicity(logP): 2.304

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%
• Salt Data: HCl