![CAS 1233518-21-2 7H-pyrrolo[2,3-d]pyriMidin-4-aMine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1233518-21-2.gif)
CAS RN: 1233518-21-2
7H-pyrrolo[2,3-d]pyriMidin-4-aMine hydrochloride
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1233518-21-2
- Purity/Analytical Methods: >99.0%
1233518-21-2 / 7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
Basic Information
CAS
1233518-21-2
Multi CAS
No
Molecular Formula
C6H7ClN4
Molecular Weight
170.600000
Exact Mass
170.035924
SMILES
C1=CNC2=NC=NC(=C21)N.Cl
InChI
InChI=1S/C6H6N4.ClH/c7-5-4-1-2-8-6(4)10-3-9-5;/h1-3H,(H3,7,8,9,10);1H
InChIKey
CBSFHACOKWGHCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.55
TPSA
67.59
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
0.96
Consensus LogP
0.92
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.08
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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