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CAS 120465-50-1 BOC-4-ABZ-OSU molecular structure lightbox
CAS RN: 120465-50-1

BOC-4-ABZ-OSU

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  • Product code: starshine_CAS120465-50-1
  • Purity/Analytical Methods: >99.0%
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120465-50-1 / (2,5-dioxopyrrolidin-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

Boc-4-Abz-OSu | Boc-PABA-OSu | Boc-4-aminobenzoic acid N-hydroxysuccinimide ester

Standard CAS: 120465-50-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120465-50-1
Multi CAS
Yes
Molecular Formula
C16H18N2O6
Molecular Weight
334.320000
Exact Mass
334.116486
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C16H18N2O6/c1-16(2,3)23-15(22)17-11-6-4-10(5-7-11)14(21)24-18-12(19)8-9-13(18)20/h4-7H,8-9H2,1-3H3,(H,17,22)
InChIKey
CVLCMHYNOJASNT-UHFFFAOYSA-N
Synonyms
Boc-4-Abz-OSu Boc-PABA-OSu Boc-4-aminobenzoic acid N-hydroxysuccinimide ester 2,5-Dioxopyrrolidin-1-yl 4-((tert-butoxycarbonyl)amino)benzoate MFCD00798632

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
82.8
TPSA
102.01

LogP / Solubility

WLOGP
2.25
MLOGP
2
XLogP3
1.5
Consensus LogP
1.92
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

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
2.5

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