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CAS 959579-64-7 (2S,4R)-4-(3-broMobenzyl)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 959579-64-7

(2S,4R)-4-(3-broMobenzyl)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid

  • Product code: SSC-211687
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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: 0.1g
  • 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 959579-64-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry

959579-64-7 / (2S,4R)-4-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 959579-64-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
959579-64-7
Multi CAS
Yes
Molecular Formula
BC17H22O4Rn
Molecular Weight
384.300000
Exact Mass
383.073220
InChI
InChI=1S/C17H22BrNO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)7-11-5-4-6-13(18)8-11/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,20,21)/t12-,14+/m1/s1
InChIKey
LJWMMVJXISECMP-OCCSQVGLSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.32
TPSA
66.84

LogP / Solubility

WLOGP
3.7
MLOGP
3.28
XLogP3
3.8
Consensus LogP
3.59
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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