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CAS 1021243-16-2 3-Fluoro-4-pyrrolidinobenzoic Acid molecular structure lightbox
CAS RN: 1021243-16-2

3-Fluoro-4-pyrrolidinobenzoic Acid

  • Product code: SSC-003389
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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, 5g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 1021243-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Shenzhen Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry
1g ≥95% 2 In Stock Hong Kong Inquiry

1021243-16-2 / 3-fluoro-4-pyrrolidin-1-ylbenzoic acid

3-fluoro-4-(pyrrolidin-1-yl)benzoic acid | RefChem:501736 | 829-132-4

Standard CAS: 1021243-16-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1021243-16-2
Multi CAS
No
Molecular Formula
C11H12FNO2
Molecular Weight
209.220000
Exact Mass
209.085207
SMILES
C1CCN(C1)C2=C(C=C(C=C2)C(=O)O)F
InChI
InChI=1S/C11H12FNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKey
HXPJLYBFMBIXKY-UHFFFAOYSA-N
Synonyms
3-fluoro-4-(pyrrolidin-1-yl)benzoic acid RefChem:501736 829-132-4 3-fluoro-4-pyrrolidinobenzoic acid MFCD11156505

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.81
TPSA
40.54

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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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