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CAS 1002726-96-6 TERT-BUTYL 2-(4-AMINOPHENYL)MORPHOLINE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 1002726-96-6

TERT-BUTYL 2-(4-AMINOPHENYL)MORPHOLINE-4-CARBOXYLATE

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250326 1g In stock Shanghai Inquiry
Batchno.20250713 5g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS1002726-96-6
  • Purity/Analytical Methods: >99.0%
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1002726-96-6 / tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate

TERT-BUTYL 2-(4-AMINOPHENYL)MORPHOLINE-4-CARBOXYLATE | DTXSID80729085 | RefChem:383162

Standard CAS: 1002726-96-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1002726-96-6
Multi CAS
No
Molecular Formula
C15H22N2O3
Molecular Weight
278.350000
Exact Mass
278.163043
SMILES
CC(C)(C)OC(=O)N1CCOC(C1)C2=CC=C(C=C2)N
InChI
InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-8-9-19-13(10-17)11-4-6-12(16)7-5-11/h4-7,13H,8-10,16H2,1-3H3
InChIKey
RYLFTAZSKDUPAA-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 2-(4-AMINOPHENYL)MORPHOLINE-4-CARBOXYLATE DTXSID80729085 RefChem:383162 DTXCID30679829 844-538-1

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.35
TPSA
64.79

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
1.6
Consensus LogP
2.15
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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