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CAS 1240970-70-0 TERT-BUTYL 3-(4-(METHOXYCARBONYL)PHENYL)AZETIDINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 1240970-70-0

TERT-BUTYL 3-(4-(METHOXYCARBONYL)PHENYL)AZETIDINE-1-CARBOXYLATE

  • Product code: SSC-027930
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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, 5g
  • Available purity: >97%
  • 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 1240970-70-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

1240970-70-0 / tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate

Standard CAS: 1240970-70-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1240970-70-0
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-9-13(10-17)11-5-7-12(8-6-11)14(18)20-4/h5-8,13H,9-10H2,1-4H3
InChIKey
XCWMIUDKARCVOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
78.33
TPSA
55.84

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.5
Consensus LogP
2.6
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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