6-chloro-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride

• ChemBase ID: 155085
• Molecular Formular: C11H15Cl2N
• Molecular Mass: 232.1495
• Monoisotopic Mass: 231.05815485
• SMILES: CN1CCc2cccc(c2CC1)Cl.Cl
• Canonical SMILES: CN1CCc2c(CC1)cccc2Cl.Cl
• InChI: InChI=1S/C11H14ClN.ClH/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13;/h2-4H,5-8H2,1H3;1H
• InChIKey: JKQKVNMNAIFCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
• IUPAC Traditional name: benalfocin hydrochloride
• Synonyms: 6-Chloro-2,3,4,5-tetrahydro-3-methyl-1H-3-benzazepine hydrochloride; SKF-86466 hydrochloride

Database IDs

• CAS Number: 86129-54-6
• MDL Number: MFCD03453012
• PubChem SID: 24278695; 162249223
• PubChem CID: 10220250

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.865643
• Log P: 2.8472369
• Molar Refractivity: 57.4701 cm^3
• Polarizability: 22.039545 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.096339226

PROPERTIES

Physical Property

• Solubility: H2O: soluble24 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADRA2A(150), ADRA2B(151), ADRA2C(152)

Product Information

• Purity: ≥98% (HPLC)
• Linear Formula: C11H14ClN·HCl

DETAILS

Sigma Aldrich - S1563

Biochem/physiol Actions
Potent and selective α2 adrenoceptor antagonist.