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(+/-)-Butaclamol Hydrochloride

CAT: 0572-TRC-B694300-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B694300-500MGSize:500 mg
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CAS Number
36504-94-6
Synonyms
(+/-)-Butaclamol Hydrochloride
Hazard Statement
No Data Available
Smiles
Cl.CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc5cccc([C@H]2C1)c35
Molecular Formula
C25 H31 N O . Cl H
Molecular Weight
397.981
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
Shipping Conditions
Room Temperature

Chemical Information

Butaclamol Hydrochloride

See also: Butaclamol (has active moiety).

CAS Number36504-94-6
PubChem CID37460
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
Molecular FormulaC25H32ClNO
Molecular Weight398.0
Topological Polar Surface Area23.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count28
Formal Charge0
Complexity553
SMILES
CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O.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
Chemical Structure
2D Structure
2D structure of Butaclamol Hydrochloride
CAS: 36504-94-6
CID: 37460
Formula: C25H32ClNO
MW: 398.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass397.2172423
Monoisotopic Mass397.2172423
Topological Polar Surface Area23.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity553
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-252526(-) -Butaclamol hydrochloride
sc-234228(±) -Butaclamol hydrochloride
GTR19234049-01(+) -Butaclamol hydrochloride
443616-01(+/-) -Butaclamol Hydrochloride
HY-122979(+) -Butaclamol (hydrochloride)
HY-B1573A(±) -Butaclamol (hydrochloride)
HY-165622Butaclamol
T69355-01Butaclamol HCl
MBS5773606Butaclamol free base
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