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CAS 150884-50-7 tert-Butyl (phenylMethylene)carbaMate molecular structure lightbox
CAS RN: 150884-50-7

tert-Butyl (phenylMethylene)carbaMate

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Batchno.20250418 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS150884-50-7
  • Purity/Analytical Methods: >99.0%
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150884-50-7 / tert-butyl N-benzylidenecarbamate

Standard CAS: 150884-50-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
150884-50-7
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
CC(C)(C)OC(=O)N=CC1=CC=CC=C1
InChI
InChI=1S/C12H15NO2/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKey
XFRQMBFCAKTYIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
60.27
TPSA
38.66

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
2.8
Consensus LogP
2.84
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
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)
-1.81

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] 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, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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