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CAS 1627595-60-1 tert-butyl 4-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1627595-60-1

tert-butyl 4-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate

  • Product code: SSC-070134
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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: 0.25g
  • Available purity: ≥95%
  • 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 1627595-60-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1627595-60-1 / tert-butyl 4-(aminomethyl)-3,3-difluoropyrrolidine-1-carboxylate

Standard CAS: 1627595-60-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1627595-60-1
Multi CAS
No
Molecular Formula
C10H18F2N2O2
Molecular Weight
236.260000
Exact Mass
236.133634
SMILES
CC(C)(C)OC(=O)N1CC(C(C1)(F)F)CN
InChI
InChI=1S/C10H18F2N2O2/c1-9(2,3)16-8(15)14-5-7(4-13)10(11,12)6-14/h7H,4-6,13H2,1-3H3
InChIKey
LJBSWTXFLVTCDQ-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
55.3
TPSA
55.56

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
0.9
Consensus LogP
1.21
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-3.13

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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