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CAS 176980-36-2 (3-FORMYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 176980-36-2

(3-FORMYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-077422
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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, 25g, 0.25g, 10g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 176980-36-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
5g >97% 5 In Stock Shanghai Inquiry
25g >97% 5 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
10g >97% 1 In Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Beijing Inquiry

176980-36-2 / tert-butyl N-(3-formylphenyl)carbamate

Standard CAS: 176980-36-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
176980-36-2
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)C=O
InChI
InChI=1S/C12H15NO3/c1-12(2,3)16-11(15)13-10-6-4-5-9(7-10)8-14/h4-8H,1-3H3,(H,13,15)
InChIKey
JEUBPGIHGQWLAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.69
TPSA
55.4

LogP / Solubility

WLOGP
2.85
MLOGP
2.51
XLogP3
1.9
Consensus LogP
2.42
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.05

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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