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73445-63-3 molecular structure
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(5S)-8-chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride

ChemBase ID: 156447
Molecular Formular: C17H19Cl2NO
Molecular Mass: 324.24486
Monoisotopic Mass: 323.08436959
SMILES and InChIs

SMILES:
CN1CCc2cc(c(cc2[C@@H](C1)c1ccccc1)O)Cl.Cl
Canonical SMILES:
CN1CCc2c([C@@H](C1)c1ccccc1)cc(c(c2)Cl)O.Cl
InChI:
InChI=1S/C17H18ClNO.ClH/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12;/h2-6,9-10,15,20H,7-8,11H2,1H3;1H/t15-;/m0./s1
InChIKey:
OYCAEWMSOPMASE-RSAXXLAASA-N

Cite this record

CBID:156447 http://www.chembase.cn/molecule-156447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-8-chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride
IUPAC Traditional name
(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol hydrochloride
Synonyms
S(-)-7-Chloro-8-hydroxy-3 methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride
S(-)-SCH-23388 hydrochloride
S(-)-7-氯-8-羟基-3-甲基-1-苯基-2,3,4,5-四氢-1H-3-苯并氮杂卓 盐酸盐
S(-)-SCH-23388 盐酸盐
CAS Number
73445-63-3
MDL Number
MFCD00069250
PubChem SID
162250585
PubChem CID
22081119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D055 external link Add to cart Please log in.
Data Source Data ID
PubChem 22081119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7272134  H Acceptors
H Donor LogD (pH = 5.5) 1.1550401 
LogD (pH = 7.4) 2.7690248  Log P 3.0575705 
Molar Refractivity 84.0176 cm3 Polarizability 32.255955 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble expand Show data source
H2O: soluble expand Show data source
Apperance
white solid expand Show data source
Storage Condition
protect from light expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Description
Solutions may be stored for ~24 hours at 4°C, protected from exposure to light. expand Show data source
Empirical Formula (Hill Notation)
C17H18ClNO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D055 external link
Biochem/physiol Actions
Less active enantiomer of R(+)-SCH-23390

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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