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CAS 121049-90-9 cis-1-Benzyl-azetidine-2,4-dicarboxylic acid dimethyl ester molecular structure lightbox
CAS RN: 121049-90-9

cis-1-Benzyl-azetidine-2,4-dicarboxylic acid dimethyl ester

  • Product code: SSC-022409
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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
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 121049-90-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Hong Kong Inquiry

121049-90-9 / dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate

2,4-Dimethyl 1-benzylazetidine-2,4-dicarboxylate | dimethyl 1-benzylazetidine-2,4-dicarboxylate | trans-1-Benzyl-azetidine-2,4-dicarboxylic acid dimethyl ester

Standard CAS: 121049-90-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121049-90-9
Multi CAS
Yes
Molecular Formula
C14H17NO4
Molecular Weight
263.290000
Exact Mass
263.115758
SMILES
COC(=O)[C@H]1C[C@H](N1CC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C14H17NO4/c1-18-13(16)11-8-12(14(17)19-2)15(11)9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+
InChIKey
COJVYCMOVXNWAM-TXEJJXNPSA-N
Synonyms
2,4-Dimethyl 1-benzylazetidine-2,4-dicarboxylate dimethyl 1-benzylazetidine-2,4-dicarboxylate trans-1-Benzyl-azetidine-2,4-dicarboxylic acid dimethyl ester rel-((2S,4S)-Dimethyl 1-benzylazetidine-2,4-dicarboxylate) SCHEMBL8304214

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
68.21
TPSA
55.84

LogP / Solubility

WLOGP
0.98
MLOGP
0.87
XLogP3
1.8
Consensus LogP
1.22
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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