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CAS 1384745-40-7 1,2-Azetidinedicarboxylic acid, 2-methyl-, 1-(9H-fluoren-9-ylmethyl) ester, (2S)- molecular structure lightbox
CAS RN: 1384745-40-7

1,2-Azetidinedicarboxylic acid, 2-methyl-, 1-(9H-fluoren-9-ylmethyl) ester, (2S)-

  • Product code: SSC-048470
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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, 0.25g, 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 1384745-40-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1384745-40-7 / (2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2-methylazetidine-2-carboxylic acid

Standard CAS: 1384745-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1384745-40-7
Multi CAS
No
Molecular Formula
C20H19NO4
Molecular Weight
337.400000
Exact Mass
337.131408
SMILES
C[C@]1(CCN1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C20H19NO4/c1-20(18(22)23)10-11-21(20)19(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17H,10-12H2,1H3,(H,22,23)/t20-/m0/s1
InChIKey
YTAGJSFUJKYPBG-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.43
TPSA
66.84

LogP / Solubility

WLOGP
3.48
MLOGP
3.08
XLogP3
3.2
Consensus LogP
3.25
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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