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CAS 127818-58-0 3-METHYL-5-NITRO PHENOL molecular structure lightbox
CAS RN: 127818-58-0

3-METHYL-5-NITRO PHENOL

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250908 25mg / 100mg / 500mg / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-035226
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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 127818-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

127818-58-0 / 3-methyl-5-nitrophenol

Standard CAS: 127818-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127818-58-0
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
SMILES
CC1=CC(=CC(=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3
InChIKey
KDKCEPVMXOUFJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.5
TPSA
63.37

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

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

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