CAS RN: 1150098-21-7
7-Chloro-5-oxo-1,2,3,5-tetrahydro-indolizine-8-carboxylic acid methyl ester
Product Availability
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- Product code: starshine_CAS1150098-21-7
- Purity/Analytical Methods: >99.0%
1150098-21-7 / methyl 7-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
Methyl 7-chloro-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate | MFCD26130323 | methyl 7-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
Basic Information
CAS
1150098-21-7
Multi CAS
No
Molecular Formula
C10H10ClNO3
Molecular Weight
227.640000
Exact Mass
227.034921
SMILES
COC(=O)C1=C2CCCN2C(=O)C=C1Cl
InChI
InChI=1S/C10H10ClNO3/c1-15-10(14)9-6(11)5-8(13)12-4-2-3-7(9)12/h5H,2-4H2,1H3
InChIKey
LEJNFDHANYGWLD-UHFFFAOYSA-N
Synonyms
Methyl 7-chloro-5-oxo-1,2,3,5-tetrahydroindolizine-8-carboxylate
MFCD26130323
methyl 7-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
7-Chloro-5-oxo-1,2,3,5-tetrahydro-indolizine-8-carboxylic acid methyl ester
SCHEMBL2428897
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
55.37
TPSA
48.3
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
0.7
Consensus LogP
1.01
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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