3-(2-aminoethyl)-1H-indol-5-ol; oxalic acid

• ChemBase ID: 102735
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: NCCc1c[nH]c2c1cc(O)cc2.OC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C10H12N2O.C2H2O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;3-1(4)2(5)6/h1-2,5-6,12-13H,3-4,11H2;(H,3,4)(H,5,6)
• InChIKey: VTBOICJSERLVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1H-indol-5-ol; oxalic acid
• IUPAC Traditional name: oxalic acid; serotonin
• Synonyms: Serotonin hydrogenoxalate; 3-(2-Aminoethyl)-5-hydroxyindole hydrogenoxalate; 5-HYDROXYTRYPTAMINE OXALATE SALT; 5-HT; 5-Hydroxytryptamine hydrogenoxalate; Serotonin hydrogenoxalate; 3-(2-氨乙酸)吲哚 草酸氢盐

Database IDs

• CAS Number: 3036-16-6
• EC Number: 221-233-6
• MDL Number: MFCD00043257
• Beilstein Number: 3792887
• PubChem SID: 162089059; 24895809; 24888298
• PubChem CID: 9943249

CALCULATED PROPERTIES

• Acid pKa: 9.314034
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.8204005
• LogD (pH = 7.4): -1.0317981
• Log P: 0.481548
• Molar Refractivity: 52.3538 cm^3
• Polarizability: 21.302618 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 195-200 °C (dec.)

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... HTR3A(3359)

Product Information

• Purity: ≥99.0% (T)
• Empirical Formula (Hill Notation): C10H12N2O · C2H2O4

DETAILS

MP Biomedicals - 02102885

Oxalate Salt
Light tan crystals

Sigma Aldrich - H7877

Biochem/physiol Actions
Neurotransmitter.

Sigma Aldrich - 85050

Biochem/physiol Actions
Neurotransmitter.