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CAL-130 Hydrochloride

CAT: 0607-A3268-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-A3268-5Size:5 mg
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Description
PI3K inhibitor
CAS Number
1431697-78-7
Product Name Alternative
(R)-2-(1-((2-amino-7H-purin-6-yl)amino)ethyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one hydrochloride
Field of Research
PI3K Akt mTOR Signaling PI3K
Purity
0.98
Solubility
Soluble in DMSO
Smiles
O=C1N(C2=CC=CC=C2C)C([C@@H](C)NC3=NC(N)=NC4=C3NC=N4)=NC5=CC=CC(C)=C15.Cl
Molecular Formula
C23H23ClN8O
Molecular Weight
462.93
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

CAL-130 (Hydrochloride)
CAS Number1431697-78-7
PubChem CID71576677
IUPAC Name2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride
Molecular FormulaC23H23ClN8O
Molecular Weight462.9
Topological Polar Surface Area125
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity731
SMILES
CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)[C@H](C)NC4=NC(=NC5=C4NC=N5)N.Cl
InChI
InChI=1S/C23H22N8O.ClH/c1-12-7-4-5-10-16(12)31-21(28-15-9-6-8-13(2)17(15)22(31)32)14(3)27-20-18-19(26-11-25-18)29-23(24)30-20;/h4-11,14H,1-3H3,(H4,24,25,26,27,29,30);1H/t14-;/m0./s1
InChIKey
XEUIGTXAJSGCRB-UQKRIMTDSA-N
Chemical Structure
2D Structure
2D structure of CAL-130 (Hydrochloride)
CAS: 1431697-78-7
CID: 71576677
Formula: C23H23ClN8O
MW: 462.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass462.1683351
Monoisotopic Mass462.1683351
Topological Polar Surface Area125 Ų
Heavy Atom Count33
Formal Charge0
Complexity731
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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