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CAS 1779788-81-6 4,4-difluoropyrrolidine-3-carboxylic acid hydrochloride(WXFC0858S1) molecular structure lightbox
CAS RN: 1779788-81-6

4,4-difluoropyrrolidine-3-carboxylic acid hydrochloride(WXFC0858S1)

  • Product code: SSC-077874
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1779788-81-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Shenzhen Inquiry

1779788-81-6 / 4,4-difluoropyrrolidine-3-carboxylic acid;hydrochloride

Standard CAS: 1779788-81-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1779788-81-6
Multi CAS
No
Molecular Formula
C5H8ClF2NO2
Molecular Weight
187.570000
Exact Mass
187.021163
SMILES
C1C(C(CN1)(F)F)C(=O)O.Cl
InChI
InChI=1S/C5H7F2NO2.ClH/c6-5(7)2-8-1-3(5)4(9)10;/h3,8H,1-2H2,(H,9,10);1H
InChIKey
XSSUBTKTJGVHAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.19
TPSA
49.33

LogP / Solubility

WLOGP
0.35
MLOGP
0.3
XLogP3
0.35
Consensus LogP
0.33
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
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)
-3.62

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
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]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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