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CAS 1190862-33-9 6-bromo-3,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-2(3H)-one molecular structure lightbox
CAS RN: 1190862-33-9

6-bromo-3,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-2(3H)-one

  • Product code: SSC-019535
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >98%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1190862-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >98% 1 In Stock Shenzhen Inquiry
0.25g >98% 1 In Stock Hong Kong Inquiry
1g >98% 1 In Stock Shanghai Inquiry
5g >98% 0 Out of Stock Shenzhen Inquiry
10g >98% 0 Out of Stock Shenzhen Inquiry

1190862-33-9 / 6-bromo-3,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one

6-Bromo-3,3-dimethyl-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one | 6-Bromo-3,3-dimethyl-1H,2H,3H-pyrrolo(3,2-b)pyridin-2-one | RefChem:540815

Standard CAS: 1190862-33-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1190862-33-9
Multi CAS
No
Molecular Formula
C9H9BrN2O
Molecular Weight
241.080000
Exact Mass
239.989830
SMILES
CC1(C2=C(C=C(C=N2)Br)NC1=O)C
InChI
InChI=1S/C9H9BrN2O/c1-9(2)7-6(12-8(9)13)3-5(10)4-11-7/h3-4H,1-2H3,(H,12,13)
InChIKey
IHPGJUQVWJQAPS-UHFFFAOYSA-N
Synonyms
6-Bromo-3,3-dimethyl-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one 6-Bromo-3,3-dimethyl-1H,2H,3H-pyrrolo(3,2-b)pyridin-2-one RefChem:540815 974-128-9 MFCD23097462

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.59
TPSA
41.99

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
1.4
Consensus LogP
1.77
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.95
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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