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CAS 142121-95-7 TERT-BUTOXYCARBONYLAMINO-(3,4-DICHLORO-PHENYL)-ACETIC ACID molecular structure lightbox
CAS RN: 142121-95-7

TERT-BUTOXYCARBONYLAMINO-(3,4-DICHLORO-PHENYL)-ACETIC ACID

  • Product code: SSC-052828
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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: 0.1g, 5g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 142121-95-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

142121-95-7 / 2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Standard CAS: 142121-95-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142121-95-7
Multi CAS
No
Molecular Formula
C13H15Cl2NO4
Molecular Weight
320.160000
Exact Mass
319.037813
SMILES
CC(C)(C)OC(=O)NC(C1=CC(=C(C=C1)Cl)Cl)C(=O)O
InChI
InChI=1S/C13H15Cl2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKey
UMIXQOHZODWWEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.21
TPSA
75.63

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
3.5
Consensus LogP
3.45
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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