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Lotrafiban

CAT: 0013-GTR19186256-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186256-03Size:100 mg
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Description
Lotrafiban
CAS Number
171049-14-2
Field of Research
Signal Transduction
Smiles
C (=O) (C=1C=C2C (N[C@@H] (CC (O) =O) C (=O) N (C) C2) =CC1) N3CCC (CC3) C4CCNCC4
Molecular Formula
C23H32N4O4
Molecular Weight
428.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lotrafiban

Lotrafiban is a N-acylpiperidine.

CAS Number171049-14-2
PubChem CID80274
IUPAC Name2-[(2S)-4-methyl-3-oxo-7-(4-piperidin-4-ylpiperidine-1-carbonyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
Molecular FormulaC23H32N4O4
Molecular Weight428.5
XLogP-1.2
Topological Polar Surface Area102
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity672
SMILES
CN1CC2=C(C=CC(=C2)C(=O)N3CCC(CC3)C4CCNCC4)N[C@H](C1=O)CC(=O)O
InChI
InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKey
PYZOVVQJTLOHDG-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Lotrafiban
CAS: 171049-14-2
CID: 80274
Formula: C23H32N4O4
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP3-1.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass428.24235551
Monoisotopic Mass428.24235551
Topological Polar Surface Area102 Ų
Heavy Atom Count31
Formal Charge0
Complexity672
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

Alternative Products

CatalogName
HY-10314Lotrafiban
HY-10314ALotrafiban (hydrochloride)
T27846-01Lotrafiban hydrochloride

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