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CAS 23138-53-6 METHYL 4-ISOCYANATOBENZOATE 98 molecular structure lightbox
CAS RN: 23138-53-6

METHYL 4-ISOCYANATOBENZOATE 98

  • Product code: SSC-112645
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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: ＞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 23138-53-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

23138-53-6 / methyl 4-isocyanatobenzoate

Standard CAS: 23138-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23138-53-6
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
SMILES
COC(=O)C1=CC=C(C=C1)N=C=O
InChI
InChI=1S/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
InChIKey
FQDDBYGPHUUTRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
45.56
TPSA
55.73

LogP / Solubility

WLOGP
1.44
MLOGP
1.26
XLogP3
3.1
Consensus LogP
1.93
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-2.78

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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