CAS RN: 1190314-08-9
3-Chloro-7-hydroxy-6-azaindole
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1190314-08-9
- Purity/Analytical Methods: >99.0%
1190314-08-9 / 3-chloro-1,6-dihydropyrrolo[2,3-c]pyridin-7-one
3-Chloro-1H-pyrrolo[2,3-c]pyridin-7-ol | 3-chloro-1,6-dihydropyrrolo[2,3-c]pyridin-7-one | MFCD12963277
Basic Information
CAS
1190314-08-9
Multi CAS
No
Molecular Formula
C7H5ClN2O
Molecular Weight
168.580000
Exact Mass
168.009041
SMILES
C1=CNC(=O)C2=C1C(=CN2)Cl
InChI
InChI=1S/C7H5ClN2O/c8-5-3-10-6-4(5)1-2-9-7(6)11/h1-3,10H,(H,9,11)
InChIKey
KVWUZSGRGQCYRH-UHFFFAOYSA-N
Synonyms
3-Chloro-1H-pyrrolo[2,3-c]pyridin-7-ol
3-chloro-1,6-dihydropyrrolo[2,3-c]pyridin-7-one
MFCD12963277
7H-Pyrrolo[2,3-c]pyridin-7-one, 3-chloro-1,6-dihydro-
AKOS027424274
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
2
Molar refractivity
43.93
TPSA
48.65
LogP / Solubility
WLOGP
1.51
MLOGP
1.32
XLogP3
1.1
Consensus LogP
1.31
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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