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CAS 256453-84-6 METHYL 2-(3-HYDROXY-4-NITROPHENYL)ACETATE molecular structure lightbox
CAS RN: 256453-84-6

METHYL 2-(3-HYDROXY-4-NITROPHENYL)ACETATE

  • Product code: SSC-121839
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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 256453-84-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

256453-84-6 / methyl 2-(3-hydroxy-4-nitrophenyl)acetate

Standard CAS: 256453-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
256453-84-6
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
SMILES
COC(=O)CC1=CC(=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C9H9NO5/c1-15-9(12)5-6-2-3-7(10(13)14)8(11)4-6/h2-4,11H,5H2,1H3
InChIKey
GKMFAKNUHMDTJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.48
TPSA
89.67

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.7
Consensus LogP
1.21
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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