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55528-08-0 molecular structure
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(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol hydrochloride

ChemBase ID: 134361
Molecular Formular: C25H32ClNO
Molecular Mass: 397.98068
Monoisotopic Mass: 397.21724233
SMILES and InChIs

SMILES:
CC(C)(C)[C@]1(CCN2C[C@@H]3c4ccccc4CCc4c3c(ccc4)[C@H]2C1)O.Cl
Canonical SMILES:
O[C@@]1(CCN2[C@H](C1)c1cccc3c1[C@H](C2)c1ccccc1CC3)C(C)(C)C.Cl
InChI:
InChI=1S/C25H31NO.ClH/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25;/h4-10,21-22,27H,11-16H2,1-3H3;1H/t21-,22-,25-;/m1./s1
InChIKey:
QZRUMKUMFJJARD-OMMJFLKZSA-N

Cite this record

CBID:134361 http://www.chembase.cn/molecule-134361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol hydrochloride
IUPAC Traditional name
(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol hydrochloride
Synonyms
(-)-Butaclamol hydrochloride
CAS Number
55528-08-0
MDL Number
MFCD00082308
PubChem SID
162228637
24893227
PubChem CID
37460

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D034 external link Add to cart Please log in.
Data Source Data ID
PubChem 37460 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.282906  H Acceptors
H Donor LogD (pH = 5.5) 1.5768733 
LogD (pH = 7.4) 2.922157  Log P 4.9403243 
Molar Refractivity 112.1835 cm3 Polarizability 43.63721 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble5.4 mg/mL expand Show data source
alcohol-water mixtures: soluble (Dissolve solid in alcohol and dilute with water.) expand Show data source
ethanol: soluble1 mg/mL expand Show data source
H2O: soluble0.25 mg/mL expand Show data source
Apperance
white solid expand Show data source
Optical Rotation
[α]27/D -222° in methanol(lit.) expand Show data source
RTECS
DE8039700 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D034 external link
Biochem/physiol Actions
Dopamine receptor antagonist; less active enantiomer.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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