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Ramatroban

CAT: 0572-TRC-R109000-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R109000-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116649-85-5
Hazard Statement
No Data Available
Smiles
OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)NS(=O)(=O)c4ccc(F)cc4
Molecular Formula
C21 H21 F N2 O4 S
Molecular Weight
416.47
InChI
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
Additionnal Information
IUPAC name: 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ramatroban

Ramatroban is an organic molecular entity.

CAS Number116649-85-5
PubChem CID123879
IUPAC Name3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
Molecular FormulaC21H21FN2O4S
Molecular Weight416.5
XLogP2.9
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity689
SMILES
C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
InChI
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
InChIKey
LDXDSHIEDAPSSA-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of Ramatroban
CAS: 116649-85-5
CID: 123879
Formula: C21H21FN2O4S
MW: 416.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass416.12060649
Monoisotopic Mass416.12060649
Topological Polar Surface Area96.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity689
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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