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CAS 116026-98-3 (2-BROMO-PYRIDIN-3-YL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 116026-98-3

(2-BROMO-PYRIDIN-3-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250503 1g In stock Inquiry
Batchno.20250107 250mg In stock Inquiry
Batchno.20250707 5g In stock Inquiry
  • Product code: SSC-016103
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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: 1g, 0.1g, 0.25g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 1
  • 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 116026-98-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Beijing Inquiry
0.1g ≥97% 0 Out of Stock Hong Kong Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

116026-98-3 / tert-butyl N-(2-bromo-3-pyridinyl)carbamate

(2-Bromo-pyridin-3-yl)-carbamic acid tert-butyl ester | RefChem:395504 | 106-961-3

Standard CAS: 116026-98-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116026-98-3
Multi CAS
No
Molecular Formula
C10H13BrN2O2
Molecular Weight
273.130000
Exact Mass
272.016040
SMILES
CC(C)(C)OC(=O)NC1=C(N=CC=C1)Br
InChI
InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-7-5-4-6-12-8(7)11/h4-6H,1-3H3,(H,13,14)
InChIKey
QYWNZOFKKFIZAL-UHFFFAOYSA-N
Synonyms
(2-Bromo-pyridin-3-yl)-carbamic acid tert-butyl ester RefChem:395504 106-961-3 tert-Butyl (2-bromopyridin-3-yl)carbamate tert-Butyl 2-Bromopyridin-3-ylcarbamate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.79
TPSA
51.22

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
2.4
Consensus LogP
2.8
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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