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CAS 158671-29-5 BenzaMide, N,2-dihydroxy-4-Methyl- molecular structure lightbox
CAS RN: 158671-29-5

BenzaMide, N,2-dihydroxy-4-Methyl-

  • Product code: SSC-066931
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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: 0.25g
  • 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 158671-29-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shanghai Inquiry

158671-29-5 / N,2-dihydroxy-4-methylbenzamide

Standard CAS: 158671-29-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
158671-29-5
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
CC1=CC(=C(C=C1)C(=O)NO)O
InChI
InChI=1S/C8H9NO3/c1-5-2-3-6(7(10)4-5)8(11)9-12/h2-4,10,12H,1H3,(H,9,11)
InChIKey
GWUYSOZDSVVSQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.1
TPSA
69.56

LogP / Solubility

WLOGP
0.82
MLOGP
0.72
XLogP3
2.3
Consensus LogP
1.28
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.16

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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