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CAS 1260852-42-3 1-Boc-3,3-difluoro-4-(hydroxyMethyl)pyrrolidine molecular structure lightbox
CAS RN: 1260852-42-3

1-Boc-3,3-difluoro-4-(hydroxyMethyl)pyrrolidine

  • Product code: SSC-032233
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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, 5g
  • Available purity: >97%
  • 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 1260852-42-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shanghai Inquiry
0.25g >97% 5 In Stock Shanghai Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Beijing Inquiry

1260852-42-3 / tert-butyl 3,3-difluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate

Standard CAS: 1260852-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260852-42-3
Multi CAS
No
Molecular Formula
C10H17F2NO3
Molecular Weight
237.240000
Exact Mass
237.117650
SMILES
CC(C)(C)OC(=O)N1CC(C(C1)(F)F)CO
InChI
InChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-4-7(5-14)10(11,12)6-13/h7,14H,4-6H2,1-3H3
InChIKey
OEMRLSZFXVVDLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.33
TPSA
49.77

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.1
Consensus LogP
1.3
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-3.12

Drug-likeness / Medicinal Chemistry

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

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