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CAS 101-99-5 Phenylurethane molecular structure lightbox
CAS RN: 101-99-5

Phenylurethane

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Batchno.20250927 100g In stock Shanghai Inquiry
Batchno.20250524 25g In stock Shanghai, Shandong Inquiry
  • Product code: ICTP1090
  • Purity/Analytical Methods: >99.0%(GC)
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101-99-5 / ethyl N-phenylcarbamate

Ethyl phenylcarbamate | Phenylurethane | ETHYL N-PHENYLCARBAMATE

Standard CAS: 101-99-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
101-99-5
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CCOC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
InChIKey
LBKPGNUOUPTQKA-UHFFFAOYSA-N
Synonyms
Ethyl phenylcarbamate Phenylurethane ETHYL N-PHENYLCARBAMATE Phenylurethan Ethyl carbanilate

Physical Properties

Melting Point
52-53 °C
Boiling Point
238 °C
Density
1.1064 at 20 °C/4 °C
Physical Description
White solid; [Merck Index]
Appearance
White acicular crystals White needles from water; plates from dilute alcohol
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.09
TPSA
38.33

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.13

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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