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ALDH1A1-IN-2

CAT: 0013-GTR19185318Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185318Size:1 mg
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Description
ALDH1A1-IN-2
CAS Number
2231081-18-6
Product Name Alternative
ALDH1A1
Field of Research
Metabolism Research
Purity
99.48% (May vary between batches)
Solubility
DMSO:< 0.1 mg/mL (insoluble)
Smiles
CS (=O) (=O) N1CCN (CC1) C (=O) c1cnc2ccc (Cl) cc2c1-c1ccc (cc1) C1 (CC1) C#N
Molecular Formula
C25H23ClN4O3S
Molecular Weight
494.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Aldh1A1-IN-2
CAS Number2231081-18-6
PubChem CID142581197
IUPAC Name1-[4-[6-chloro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.0
XLogP3
Topological Polar Surface Area103
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity924
SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2C4=CC=C(C=C4)C5(CC5)C#N)Cl
InChI
InChI=1S/C25H23ClN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
InChIKey
MIVWUIQZCQTJER-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aldh1A1-IN-2
CAS: 2231081-18-6
CID: 142581197
Formula: C25H23ClN4O3S
MW: 495.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.0
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass494.1179395
Monoisotopic Mass494.1179395
Topological Polar Surface Area103 Ų
Heavy Atom Count34
Formal Charge0
Complexity924
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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