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CAS 16066-97-0 4-(2-Methyl-2-nitropropyl)phenol molecular structure lightbox
CAS RN: 16066-97-0

4-(2-Methyl-2-nitropropyl)phenol

  • Product code: SSC-068500
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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: ≥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 16066-97-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

16066-97-0 / 4-(2-methyl-2-nitropropyl)phenol

Standard CAS: 16066-97-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16066-97-0
Multi CAS
No
Molecular Formula
C10H13NO3
Molecular Weight
195.210000
Exact Mass
195.089543
SMILES
CC(C)(CC1=CC=C(C=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C10H13NO3/c1-10(2,11(13)14)7-8-3-5-9(12)6-4-8/h3-6,12H,7H2,1-2H3
InChIKey
QEFUZHZUCRVJLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.88
TPSA
63.37

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
2.2
Consensus LogP
1.98
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.5

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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