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CAS 1211591-40-0 4-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine molecular structure lightbox
CAS RN: 1211591-40-0

4-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine

  • Product code: SSC-022892
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1211591-40-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1211591-40-0 / 4-chloro-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine

4-CHLORO-6,7-DIHYDRO-5H-PYRROLO[3,4-B]PYRIDINE | 4-Chloro-6,7-dihydro-5H-pyrrolo(3,4-b)pyridine | RefChem:291803

Standard CAS: 1211591-40-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211591-40-0
Multi CAS
Yes
Molecular Formula
C7H7ClN2
Molecular Weight
154.600000
Exact Mass
154.029776
SMILES
C1C2=C(C=CN=C2CN1)Cl
InChI
InChI=1S/C7H7ClN2/c8-6-1-2-10-7-4-9-3-5(6)7/h1-2,9H,3-4H2
InChIKey
WMBKIRYIBIRARZ-UHFFFAOYSA-N
Synonyms
4-CHLORO-6,7-DIHYDRO-5H-PYRROLO[3,4-B]PYRIDINE 4-Chloro-6,7-dihydro-5H-pyrrolo(3,4-b)pyridine RefChem:291803 4-CHLORO-5H,6H,7H-PYRROLO[3,4-B]PYRIDINE DTXSID801245689

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.79
TPSA
24.92

LogP / Solubility

WLOGP
1.34
MLOGP
1.17
XLogP3
0.5
Consensus LogP
1
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-2.71

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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