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CAS 1189485-03-7 3-(TRIFLUOROMETHYL)PYRROLIDINE HCL molecular structure lightbox
CAS RN: 1189485-03-7

3-(TRIFLUOROMETHYL)PYRROLIDINE HCL

  • Product code: SSC-019164
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • 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 1189485-03-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Beijing Inquiry
0.25g ≥98% 0 Out of Stock Shanghai Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

1189485-03-7 / 3-(trifluoromethyl)pyrrolidine;hydrochloride

3-(trifluoromethyl)pyrrolidine hydrochloride | RefChem:496433 | 682-932-3

Standard CAS: 1189485-03-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189485-03-7
Multi CAS
Yes
Molecular Formula
C5H9ClF3N
Molecular Weight
175.580000
Exact Mass
175.037562
SMILES
C1CNCC1C(F)(F)F.Cl
InChI
InChI=1S/C5H8F3N.ClH/c6-5(7,8)4-1-2-9-3-4;/h4,9H,1-3H2;1H
InChIKey
NIAIUSFJVYYGNP-UHFFFAOYSA-N
Synonyms
3-(trifluoromethyl)pyrrolidine hydrochloride RefChem:496433 682-932-3 3-(TRIFLUOROMETHYL)PYRROLIDINE HCL 3-Trifluoromethylpyrrolidine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.28
TPSA
12.03

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
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] H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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