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CAS 1029053-07-3 1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 5-chloro-3-(chloroMethyl)-, 1,1-diMethylethyl ester molecular structure lightbox
CAS RN: 1029053-07-3

1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 5-chloro-3-(chloroMethyl)-, 1,1-diMethylethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250731 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1029053-07-3
  • Purity/Analytical Methods: >99.0%
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1029053-07-3 / tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate

1-BOC-5-CHLORO-3-(CHLOROMETHYL)-7-AZAINDOLE | tert-Butyl 5-chloro-3-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate | MFCD16039054

Standard CAS: 1029053-07-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1029053-07-3
Multi CAS
No
Molecular Formula
C13H14Cl2N2O2
Molecular Weight
301.160000
Exact Mass
300.043233
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1N=CC(=C2)Cl)CCl
InChI
InChI=1S/C13H14Cl2N2O2/c1-13(2,3)19-12(18)17-7-8(5-14)10-4-9(15)6-16-11(10)17/h4,6-7H,5H2,1-3H3
InChIKey
ALEVEMLUIQUJNM-UHFFFAOYSA-N
Synonyms
1-BOC-5-CHLORO-3-(CHLOROMETHYL)-7-AZAINDOLE tert-Butyl 5-chloro-3-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate MFCD16039054 tert-butyl 5-chloro-3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate SCHEMBL1266749

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
75.93
TPSA
44.12

LogP / Solubility

WLOGP
4.21
MLOGP
3.72
XLogP3
3.6
Consensus LogP
3.84
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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