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Sarizotan HCl

CAT: 0127-BUP00258-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00258-01Size:1 mg
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CAS Number
195068-07-6
Synonyms
EMD 128130 HCl
Purity
=95%
Smiles
C(NC[C@@H]1OC=2C(CC1)=CC=CC2)C3=CC(=CN=C3)C4=CC=C(F)C=C4.Cl

Chemical Information

Sarizotan Hydrochloride

See also: Sarizotan (has active moiety).

CAS Number195068-07-6
PubChem CID6918387
IUPAC Name1-[(2R)-3,4-dihydro-2H-chromen-2-yl]-N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]methanamine;hydrochloride
Molecular FormulaC22H22ClFN2O
Molecular Weight384.9
Topological Polar Surface Area34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity426
SMILES
C1CC2=CC=CC=C2O[C@H]1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F.Cl
InChI
InChI=1S/C22H21FN2O.ClH/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21;/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2;1H/t21-;/m1./s1
InChIKey
QDLVYMYXOLGZOD-ZMBIFBSDSA-N
Chemical Structure
2D Structure
2D structure of Sarizotan Hydrochloride
CAS: 195068-07-6
CID: 6918387
Formula: C22H22ClFN2O
MW: 384.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass384.1404692
Monoisotopic Mass384.1404692
Topological Polar Surface Area34.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom Stereocenter Count1
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
BA5004-5Sarizotan
T70044-01Sarizotan HCl
AR-S09956-01Sarizotan DiHCl
HY-100820ASarizotan (hydrochloride)
HY-100820B-01Sarizotan (dihydrochloride)
T70044L-01Sarizotan 2HCl
HY-100820RSarizotan (Standard)
AR-S09958-01Ent-Sarizotan DiHCl
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AR-S09957-01N-Nitroso Sarizotan

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