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CAS 1818847-61-8 4-(aminomethyl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one dihydrochloride molecular structure lightbox
CAS RN: 1818847-61-8

4-(aminomethyl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one dihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250412 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1818847-61-8
  • Purity/Analytical Methods: >99.0%
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1818847-61-8 / 4-(aminomethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one;dihydrochloride

Standard CAS: 1818847-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1818847-61-8
Multi CAS
No
Molecular Formula
C8H11Cl2N3O
Molecular Weight
236.100000
Exact Mass
235.027917
SMILES
C1C2=C(C=CN=C2NC1=O)CN.Cl.Cl
InChI
InChI=1S/C8H9N3O.2ClH/c9-4-5-1-2-10-8-6(5)3-7(12)11-8;;/h1-2H,3-4,9H2,(H,10,11,12);2*1H
InChIKey
GECPSTYRWJWWHA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.96
TPSA
68.01

LogP / Solubility

WLOGP
0.88
MLOGP
0.78
XLogP3
0.88
Consensus LogP
0.85
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-3.54

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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