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CAS 1116572-69-0 4-(Dimethylamino)benzyl bromide hydrobromide, tech molecular structure lightbox
CAS RN: 1116572-69-0

4-(Dimethylamino)benzyl bromide hydrobromide, tech

  • Product code: SSC-012262
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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 1116572-69-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1116572-69-0 / 4-(bromomethyl)-N,N-dimethylaniline;hydrobromide

RefChem:515968 | 4-(Dimethylamino)benzyl bromide hydrobromide, tech | 816-282-0

Standard CAS: 1116572-69-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1116572-69-0
Multi CAS
No
Molecular Formula
C9H13Br2N
Molecular Weight
295.010000
Exact Mass
294.939430
SMILES
CN(C)C1=CC=C(C=C1)CBr.Br
InChI
InChI=1S/C9H12BrN.BrH/c1-11(2)9-5-3-8(7-10)4-6-9;/h3-6H,7H2,1-2H3;1H
InChIKey
WEGMBLHSAUWHFG-UHFFFAOYSA-N
Synonyms
RefChem:515968 4-(Dimethylamino)benzyl bromide hydrobromide, tech 816-282-0 4-(bromomethyl)-N,N-dimethylaniline hydrobromide MFCD13195837

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.72
TPSA
3.24

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
3.23
Consensus LogP
3.1
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
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)
-2.23

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (33.3%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H331 (33.3%): Toxic if inhaled [Danger Acute toxicity, inhalation] H351 (33.3%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P361+P364, P363, P403+P233, P405, and P501

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