CAS RN: 1040683-00-8
4-AMino-5-chloro-7-azaindole
Product Availability
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS1040683-00-8
- Purity/Analytical Methods: >99.0%
1040683-00-8 / 5-chloro-1H-pyrrolo[2,3-b]pyridin-4-amine
5-Chloro-1H-pyrrolo[2,3-b]pyridin-4-amine | 4-AMINO-5-CHLORO-7-AZAINDOLE | MFCD10574984
Basic Information
CAS
1040683-00-8
Multi CAS
No
Molecular Formula
C7H6ClN3
Molecular Weight
167.590000
Exact Mass
167.025025
SMILES
C1=CNC2=NC=C(C(=C21)N)Cl
InChI
InChI=1S/C7H6ClN3/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H3,9,10,11)
InChIKey
RTDLKNOVHGITIF-UHFFFAOYSA-N
Synonyms
5-Chloro-1H-pyrrolo[2,3-b]pyridin-4-amine
4-AMINO-5-CHLORO-7-AZAINDOLE
MFCD10574984
SCHEMBL1824960
DTXSID20649819
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.52
TPSA
54.7
LogP / Solubility
WLOGP
1.8
MLOGP
1.58
XLogP3
1.3
Consensus LogP
1.56
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-2.47
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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