(2Z)-but-2-enedioic acid; 3-(2-aminopropyl)-1H-indol-5-ol

• ChemBase ID: 133434
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: CC(Cc1c[nH]c2c1cc(cc2)O)N.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: CC(Cc1c[nH]c2c1cc(O)cc2)N.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C11H14N2O.C4H4O4/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11;5-3(6)1-2-4(7)8/h2-3,5-7,13-14H,4,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: YQNHFSXRABPJLP-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; 3-(2-aminopropyl)-1H-indol-5-ol
• IUPAC Traditional name: maleic acid; α-methyl-5-hydroxytryptamine
• Synonyms: α-Methyl-5-hydroxytryptamine maleate salt; (±)-3-(2-Aminopropyl)indol-5-ol maleate salt; α-Methylserotonin maleate salt

Database IDs

• CAS Number: 97469-12-0
• MDL Number: MFCD00082468
• PubChem SID: 162227711; 24278102
• PubChem CID: 9922558

CALCULATED PROPERTIES

• Acid pKa: 9.382781
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.4135878
• LogD (pH = 7.4): -0.75962526
• Log P: 0.84471613
• Molar Refractivity: 56.7726 cm^3
• Polarizability: 23.149395 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: light tan solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... HTR2A(3356), HTR2B(3357), HTR2C(3358)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - M110

Biochem/physiol Actions
5-HT2 serotonin receptor agonist.