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CAS 16513-67-0 2-HYDROXY-5-NITROINDANE molecular structure lightbox
CAS RN: 16513-67-0

2-HYDROXY-5-NITROINDANE

  • Product code: SSC-072184
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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 16513-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

16513-67-0 / 5-nitro-2,3-dihydro-1H-inden-2-ol

Standard CAS: 16513-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16513-67-0
Multi CAS
No
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
SMILES
C1C(CC2=C1C=CC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C9H9NO3/c11-9-4-6-1-2-8(10(12)13)3-7(6)5-9/h1-3,9,11H,4-5H2
InChIKey
VAPGHIYRAUSHOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.51
TPSA
63.37

LogP / Solubility

WLOGP
1.05
MLOGP
0.93
XLogP3
1.4
Consensus LogP
1.13
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.06

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
2

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