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CAS 232275-73-9 N-BOC-4-AMINO-2-CHLOROBENZOIC ACID molecular structure lightbox
CAS RN: 232275-73-9

N-BOC-4-AMINO-2-CHLOROBENZOIC ACID

  • Product code: SSC-112837
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 232275-73-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

232275-73-9 / 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

Standard CAS: 232275-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
232275-73-9
Multi CAS
No
Molecular Formula
C12H14ClNO4
Molecular Weight
271.690000
Exact Mass
271.061136
SMILES
CC(C)(C)OC(=O)NC1=CC(=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-7-4-5-8(10(15)16)9(13)6-7/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
HDYBNYDKCZJPPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.27
TPSA
75.63

LogP / Solubility

WLOGP
3.39
MLOGP
2.99
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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