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CAS 1142210-79-4 4-(tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid molecular structure lightbox
CAS RN: 1142210-79-4

4-(tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid

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  • Product code: starshine_CAS1142210-79-4
  • Purity/Analytical Methods: >99.0%
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1142210-79-4 / 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid

4-(tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid | RefChem:516942 | 825-345-1

Standard CAS: 1142210-79-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1142210-79-4
Multi CAS
No
Molecular Formula
C15H19NO5
Molecular Weight
293.310000
Exact Mass
293.126323
SMILES
CC(C)(C)OC(=O)N1CCOC2=C(C1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-6-7-20-12-5-4-10(13(17)18)8-11(12)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKey
DSHOQJKFXSQKPD-UHFFFAOYSA-N
Synonyms
4-(tert-butoxycarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid RefChem:516942 825-345-1 MFCD12028381 4-(tert-Butoxycarbonyl)-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepine-7-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.54
TPSA
76.07

LogP / Solubility

WLOGP
2.51
MLOGP
2.22
XLogP3
1.9
Consensus LogP
2.21
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H303 (50%): May be 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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