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CAS 86937-80-6 2-TERT-BUTOXYCARBONYLAMINO-3-(4-NITRO-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 86937-80-6

2-TERT-BUTOXYCARBONYLAMINO-3-(4-NITRO-PHENYL)-PROPIONIC ACID

  • Product code: SSC-196278
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 86937-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Shanghai Inquiry

86937-80-6 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid

Standard CAS: 86937-80-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86937-80-6
Multi CAS
Yes
Molecular Formula
C14H18N2O6
Molecular Weight
310.300000
Exact Mass
310.116486
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKey
XBQADBXCNQPHHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.59
TPSA
118.77

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-3.11

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
3

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