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CAS 1408057-44-2 [(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol molecular structure lightbox
CAS RN: 1408057-44-2

[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol

  • Product code: SSC-051292
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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, 5g
  • Available purity: ＞97%
  • 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 1408057-44-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1408057-44-2 / [(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol

Standard CAS: 1408057-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408057-44-2
Multi CAS
No
Molecular Formula
C6H11F2NO
Molecular Weight
151.150000
Exact Mass
151.080870
SMILES
CN1CC(C[C@H]1CO)(F)F
InChI
InChI=1S/C6H11F2NO/c1-9-4-6(7,8)2-5(9)3-10/h5,10H,2-4H2,1H3/t5-/m0/s1
InChIKey
XTBIVKQOFIPRQX-YFKPBYRVSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.07
TPSA
23.47

LogP / Solubility

WLOGP
0.32
MLOGP
0.27
XLogP3
0.4
Consensus LogP
0.33
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
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)
-3.42

Drug-likeness / Medicinal Chemistry

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

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