Basic information
- CAS
80751-65-1- Standard SMILES
C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1- InChIKey
HJWHHQIVUHOBQN-UHFFFAOYSA-N- Molecular formula
- C19H20ClNO2
- Average molar mass
- 329.8 g/mol
- Monoisotopic mass
- 329.1182566
Overview
9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is a benzazepine.
Names & identifiers
- Preferred name
- Skf 82958
- IUPAC
- 9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
- English name
- (+/-)-6-CHLORO-7,8-DIHYDROXY-3-ALLYL-1-PHENYL-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE HYDROBROMIDE
- Molecular formula
- C19H20ClNO2
- Molecular weight
- 329.82
Names & synonyms
Skf-8295880751-65-1Cl-ApbSKF 82958SK&F 82958SK&F-829587W60FE897Q6-chloro-1-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diolRefChem:183301(A+-)-SKF 82958SKF-82958, (A+-)-6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
Show more names
SKF82958 HBrSKF82958,SKF 829586H-Benzo[cd]pyren-7-one(±)-SKF 82958CHLORO-APB(+/-)-SKF-82958 HYDROBROMIDE(+/-)-Chloro-apbhydrobromide(+/-)-CHLORO-APB HYDROBROMIDE
9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diolCHEMBL353541H-3-Benzazepine-7,8-diol,6-chloro-2,3,4,5-tetrahydro-1-phenyl-3-(2-propen-1-yl)-Chloro-APDTXSID70894837SK-82958Biomol-NT_000069Lopac0_000392
Database identifiers
- CAS
80751-65-1
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- Boiling point
- 473.7 · 473.7±45.0 °C(Predicted)
- Density
- 1.234 · 1.234±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 2 O: · H2O: 3.7 mg/mL
- form
- solid
- pka
- 8.73 · 8.73±0.40(Predicted)
- color
- tan
- Water Solubility
- 2 O: · H2O: 3.7mg/mLaqueous base: unstableethanol: soluble
- InChI
- 1S/C19H20ClNO2.BrH/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13;/h2-7,11,16,22-23H,1,8-10,12H2;1H
- InChIKey
- WLXGFAVTAAQOFH-UHFFFAOYSA-N
- SMILES
- Br.Oc1cc2C(CN(CCc2c(Cl)c1O)CC=C)c3ccccc3
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 W60FE897Q · 7W60FE897Q
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationDrugs that bind to and activate dopamine receptors.
Applications
UsesChloro-APB hydrobromide has been used to pharmacologically stimulate D1 dopamine receptors and study its influence on locomotor response in fat mass and obesity-associated protein (FTO) deficient dopamine D1 receptor-expressing medium spiny neurons (D1 MSNs) of mice.
Suppliers17 total
T&W GROUP021-61551611 13296011611 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
赛纳斯特化学（欢迎点击联系）021-60343070
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
都创（上海）医药科技有限公司021-58099077 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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