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CAS 1187931-39-0 3-(4-BroMophenyl)pyrrolidine hydrochloride molecular structure lightbox
CAS RN: 1187931-39-0

3-(4-BroMophenyl)pyrrolidine hydrochloride

  • Product code: SSC-018848
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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: 0.25g, 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 1187931-39-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1187931-39-0 / 3-(4-bromophenyl)pyrrolidine;hydrochloride

3-(4-bromophenyl)pyrrolidine hydrochloride | RefChem:492780 | 961-701-3

Standard CAS: 1187931-39-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1187931-39-0
Multi CAS
No
Molecular Formula
C10H13BrClN
Molecular Weight
262.570000
Exact Mass
260.991990
SMILES
C1CNCC1C2=CC=C(C=C2)Br.Cl
InChI
InChI=1S/C10H12BrN.ClH/c11-10-3-1-8(2-4-10)9-5-6-12-7-9;/h1-4,9,12H,5-7H2;1H
InChIKey
ILDBWPNFCRWOGV-UHFFFAOYSA-N
Synonyms
3-(4-bromophenyl)pyrrolidine hydrochloride RefChem:492780 961-701-3 MFCD09997901 3-(4-BROMOPHENYL)PYRROLIDINE HCL

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.62
TPSA
12.03

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
2.95
Consensus LogP
2.83
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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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