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CAS 156866-52-3 TERT-BUTYL N-(4-FORMYLBENZYL)CARBAMATE molecular structure lightbox
CAS RN: 156866-52-3

TERT-BUTYL N-(4-FORMYLBENZYL)CARBAMATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251214 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-066159
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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: 1g, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 156866-52-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 1 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Shanghai Inquiry
10g >95% 1 In Stock Beijing Inquiry
25g >95% 1 In Stock Shenzhen Inquiry

156866-52-3 / tert-butyl N-[(4-formylphenyl)methyl]carbamate

Standard CAS: 156866-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156866-52-3
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C=O
InChI
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKey
HRJJBEIFHFVBRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.9
TPSA
55.4

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
1.9
Consensus LogP
2.22
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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