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CAS 1158780-91-6 N-(4-bromobenzyl)cyclopropanamine hydrochloride molecular structure lightbox
CAS RN: 1158780-91-6

N-(4-bromobenzyl)cyclopropanamine hydrochloride

  • Product code: SSC-015680
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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: 5g
  • 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 1158780-91-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1158780-91-6 / N-[(4-bromophenyl)methyl]cyclopropanamine;hydrochloride

N-[(4-BROMOPHENYL)METHYL]CYCLOPROPANAMINE HYDROCHLORIDE | N-((4-bromophenyl)methyl)cyclopropanamine hydrochloride | RefChem:823037

Standard CAS: 1158780-91-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1158780-91-6
Multi CAS
No
Molecular Formula
C10H13BrClN
Molecular Weight
262.570000
Exact Mass
260.991990
SMILES
C1CC1NCC2=CC=C(C=C2)Br.Cl
InChI
InChI=1S/C10H12BrN.ClH/c11-9-3-1-8(2-4-9)7-12-10-5-6-10;/h1-4,10,12H,5-7H2;1H
InChIKey
NFCBKJAOZHSQEX-UHFFFAOYSA-N
Synonyms
N-[(4-BROMOPHENYL)METHYL]CYCLOPROPANAMINE HYDROCHLORIDE N-((4-bromophenyl)methyl)cyclopropanamine hydrochloride RefChem:823037 862-455-9 N-(4-Bromobenzyl)cyclopropanamine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.25
TPSA
12.03

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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] 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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