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CAS 137638-70-1 3-(bromomethyl)-N,N-dimethylbenzenesulfonamide molecular structure lightbox
CAS RN: 137638-70-1

3-(bromomethyl)-N,N-dimethylbenzenesulfonamide

  • Product code: SSC-047348
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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
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 137638-70-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

137638-70-1 / 3-(bromomethyl)-N,N-dimethylbenzenesulfonamide

Standard CAS: 137638-70-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137638-70-1
Multi CAS
No
Molecular Formula
C9H12BrNO2S
Molecular Weight
278.170000
Exact Mass
276.977210
SMILES
CN(C)S(=O)(=O)C1=CC=CC(=C1)CBr
InChI
InChI=1S/C9H12BrNO2S/c1-11(2)14(12,13)9-5-3-4-8(6-9)7-10/h3-6H,7H2,1-2H3
InChIKey
OGQSPMCAGRNFRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
59.95
TPSA
37.38

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.1
Consensus LogP
1.52
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-3.12

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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