bis((2Z)-but-2-enedioic acid); bis(3-(2-aminoethyl)-1H-indole-5-carboxamide); ethanol

• ChemBase ID: 133850
• Molecular Formular: C32H40N6O11
• Molecular Mass: 684.6936
• Monoisotopic Mass: 684.27550613
• SMILES: CCO.c1c(cc2c(c[nH]c2c1)CCN)C(=O)N.c1c(cc2c(c[nH]c2c1)CCN)C(=O)N.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O.NCCc1c[nH]c2c1cc(cc2)C(=O)N.NCCc1c[nH]c2c1cc(cc2)C(=O)N.CCO
• InChI: InChI=1S/2C11H13N3O.2C4H4O4.C2H6O/c2*12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10;2*5-3(6)1-2-4(7)8;1-2-3/h2*1-2,5-6,14H,3-4,12H2,(H2,13,15);2*1-2H,(H,5,6)(H,7,8);3H,2H2,1H3/b;;2*2-1-
• InChIKey: YZWXMWOYWFFLEC-BFIADXHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2Z)-but-2-enedioic acid); bis(3-(2-aminoethyl)-1H-indole-5-carboxamide); ethanol
• IUPAC Traditional name: bis(5-carboxamidotryptamine); ethyl alcohol; bis(maleic acid)
• Synonyms: 5-CT; AH-21467; 5-Carboxamidotryptamine maleate salt

Database IDs

• CAS Number: 74885-72-6
• MDL Number: MFCD00069224
• PubChem SID: 24278086; 162228127
• PubChem CID: 71308727

CALCULATED PROPERTIES

• Acid pKa: 14.5323925
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.6677732
• LogD (pH = 7.4): -1.895607
• Log P: 0.33707774
• Molar Refractivity: 59.4513 cm^3
• Polarizability: 23.50574 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR2A(3356), HTR2C(3358), HTR5A(3361), HTR5B(645694), HTR6(3362), HTR7(3363)rat ... Htr7(65032)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - C117

Biochem/physiol Actions
Agonist at 5-HT1A, 5-HT1B, 5-HT1D, 5-HT5 and 5-HT7 serotonin receptors.