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CAS 123036-51-1 3-Aminophenylacetic acid, N-BOC protected molecular structure lightbox
CAS RN: 123036-51-1

3-Aminophenylacetic acid, N-BOC protected

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250403 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-026720
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • 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 123036-51-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

123036-51-1 / 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid

Standard CAS: 123036-51-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123036-51-1
Multi CAS
No
Molecular Formula
C13H17NO4
Molecular Weight
251.280000
Exact Mass
251.115758
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)CC(=O)O
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
RGLDALVJLSFYMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.64
TPSA
75.63

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
1.9
Consensus LogP
2.3
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.36

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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