bis((2S)-1-(6-bromo-2,3-dihydro-1H-indol-1-yl)propan-2-amine); but-2-enedioic acid

• ChemBase ID: 153784
• Molecular Formular: C26H34Br2N4O4
• Molecular Mass: 626.38056
• Monoisotopic Mass: 624.09467959
• SMILES: C[C@@H](CN1CCc2c1cc(cc2)Br)N.C[C@@H](CN1CCc2c1cc(cc2)Br)N.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: C[C@@H](CN1CCc2c1cc(Br)cc2)N.C[C@@H](CN1CCc2c1cc(Br)cc2)N.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/2C11H15BrN2.C4H4O4/c2*1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14;5-3(6)1-2-4(7)8/h2*2-3,6,8H,4-5,7,13H2,1H3;1-2H,(H,5,6)(H,7,8)/t2*8-;/m00./s1
• InChIKey: OVMCXOXPVJBUSU-QXGOIDDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2S)-1-(6-bromo-2,3-dihydro-1H-indol-1-yl)propan-2-amine); but-2-enedioic acid
• IUPAC Traditional name: bis((2S)-1-(6-bromo-2,3-dihydroindol-1-yl)propan-2-amine); butenedioic acid
• Synonyms: (S)-1-(6-Bromo-2,3-dihydroindol-1-yl)-2-propylamine hemifumarate salt; VER-3323 hemifumarate salt

Database IDs

• MDL Number: MFCD04974506
• PubChem SID: 162247923; 24278517
• PubChem CID: 11957577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50266117
• LogD (pH = 7.4): 0.16737315
• Log P: 2.509522
• Molar Refractivity: 63.7876 cm^3
• Polarizability: 24.112398 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble9 mg/mL
• Apperance: white solid

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

Pharmacology Properties

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

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C11H15N2Br · 0.5C4H4O4

DETAILS

Sigma Aldrich - V1889

Biochem/physiol Actions
5-HT2C/ 5-HT2B serotonin receptor agonist.
Caution
Protect from light.
Legal Information
Manufactured and sold under exclusive license with Vernalis Group plc.