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CAS 1185301-95-4 3-(3,4-DICHLOROPHENOXY)PYRROLIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1185301-95-4

3-(3,4-DICHLOROPHENOXY)PYRROLIDINE HYDROCHLORIDE

  • Product code: SSC-018368
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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 1185301-95-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1185301-95-4 / 3-(3,4-dichlorophenoxy)pyrrolidine;hydrochloride

3-(3,4-DICHLOROPHENOXY)PYRROLIDINE HYDROCHLORIDE | RefChem:491394 | 878-247-6

Standard CAS: 1185301-95-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1185301-95-4
Multi CAS
No
Molecular Formula
C10H12Cl3NO
Molecular Weight
268.600000
Exact Mass
266.998447
SMILES
C1CNCC1OC2=CC(=C(C=C2)Cl)Cl.Cl
InChI
InChI=1S/C10H11Cl2NO.ClH/c11-9-2-1-7(5-10(9)12)14-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6H2;1H
InChIKey
SHIHUVDMFXISMP-UHFFFAOYSA-N
Synonyms
3-(3,4-DICHLOROPHENOXY)PYRROLIDINE HYDROCHLORIDE RefChem:491394 878-247-6 3-(3,4-dichlorophenoxy)pyrrolidine;hydrochloride MFCD09997068

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.61
TPSA
21.26

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.16
Consensus LogP
3.04
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
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
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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