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CAS 699-91-2 NSC 46633 molecular structure lightbox
CAS RN: 699-91-2

NSC 46633

  • Product code: SSC-179680
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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: 5g
  • 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 699-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

699-91-2 / 1-(2-hydroxy-3-methylphenyl)ethanone

Standard CAS: 699-91-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
699-91-2
Multi CAS
Yes
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
InChI
InChI=1S/C9H10O2/c1-6-4-3-5-8(7(2)10)9(6)11/h3-5,11H,1-2H3
InChIKey
GUGXENROMIJRPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.85
TPSA
37.3

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
2.2
Consensus LogP
1.92
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.28

Drug-likeness / Medicinal Chemistry

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

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