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CAS 180976-98-1 BOC-4-AMINO-3-METHOXYBENZOIC ACID molecular structure lightbox
CAS RN: 180976-98-1

BOC-4-AMINO-3-METHOXYBENZOIC ACID

  • Product code: SSC-082262
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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 180976-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

180976-98-1 / 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

Standard CAS: 180976-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180976-98-1
Multi CAS
No
Molecular Formula
C13H17NO5
Molecular Weight
267.280000
Exact Mass
267.110673
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C(=O)O)OC
InChI
InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-6-5-8(11(15)16)7-10(9)18-4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKey
KVXONAJLCIBQKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.81
TPSA
84.86

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.2
Consensus LogP
2.45
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
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)
-2.4

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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