6-ethyl-4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine dihydrochloride

• ChemBase ID: 134265
• Molecular Formular: C9H17Cl2N3O
• Molecular Mass: 254.15678
• Monoisotopic Mass: 253.07486754
• SMILES: CCN1CCc2c(oc(n2)N)CC1.Cl.Cl
• Canonical SMILES: CCN1CCc2c(CC1)nc(o2)N.Cl.Cl
• InChI: InChI=1S/C9H15N3O.2ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;;/h2-6H2,1H3,(H2,10,11);2*1H
• InChIKey: HBLPYIOKPJVFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine dihydrochloride
• IUPAC Traditional name: 6-ethyl-4H,5H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine dihydrochloride
• Synonyms: 6-Ethyl-5,6,7,8-tetrahydro-4H-oxazolo[4,5-d]azepin-2-amine dihydrochloride; Azepexole dihydrochloride; B-HT 933 dihydrochloride

Database IDs

• CAS Number: 36067-72-8
• MDL Number: MFCD01529923
• PubChem SID: 24277762; 162228542
• PubChem CID: 169743

CALCULATED PROPERTIES

• Acid pKa: 14.827789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2576988
• LogD (pH = 7.4): -1.942987
• Log P: 0.11833876
• Molar Refractivity: 51.7071 cm^3
• Polarizability: 19.149645 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: white to off-white solid

Safety Information

• RTECS: RQ5831345
• German water hazard class: 2
• 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)

DETAILS

Sigma Aldrich - B161

Biochem/physiol Actions
Selective α2-adrenoceptor agonist.