![CAS 1314790-85-6 2-Chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1314790-85-6.gif)
CAS RN: 1314790-85-6
2-Chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250828 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1314790-85-6
- Purity/Analytical Methods: >99.0%
1314790-85-6 / 2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;hydrochloride
Basic Information
CAS
1314790-85-6
Multi CAS
No
Molecular Formula
C6H7Cl2N3
Molecular Weight
192.040000
Exact Mass
191.001703
SMILES
C1C2=CN=C(N=C2CN1)Cl.Cl
InChI
InChI=1S/C6H6ClN3.ClH/c7-6-9-2-4-1-8-3-5(4)10-6;/h2,8H,1,3H2;1H
InChIKey
BPTXRFXCELOADD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.83
TPSA
37.81
LogP / Solubility
WLOGP
1.15
MLOGP
1.02
XLogP3
1.15
Consensus LogP
1.11
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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