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CAS 105340-85-0 tert-Butyl benzoyloxycarbamate molecular structure lightbox
CAS RN: 105340-85-0

tert-Butyl benzoyloxycarbamate

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Batchno.20260608 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS105340-85-0
  • Purity/Analytical Methods: >99.0%
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105340-85-0 / [(2-methylpropan-2-yl)oxycarbonylamino] benzoate

tert-butyl benzoyloxycarbamate | [(tert-Butoxy)carbonyl]amino benzoate | [(2-methylpropan-2-yl)oxycarbonylamino] Benzoate

Standard CAS: 105340-85-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105340-85-0
Multi CAS
No
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
SMILES
CC(C)(C)OC(=O)NOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H15NO4/c1-12(2,3)16-11(15)13-17-10(14)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,13,15)
InChIKey
KMXMOOQVJSFNNK-UHFFFAOYSA-N
Synonyms
tert-butyl benzoyloxycarbamate [(tert-Butoxy)carbonyl]amino benzoate [(2-methylpropan-2-yl)oxycarbonylamino] Benzoate MFCD00599171 O-Benzoyl-N-Boc-hydroxylamine

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.23
TPSA
64.63

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.7
Consensus LogP
2.33
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-2.55

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
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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