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CAS 16605-99-5 METHYL BIPHENYL-2-CARBOXYLATE molecular structure lightbox
CAS RN: 16605-99-5

METHYL BIPHENYL-2-CARBOXYLATE

  • Product code: SSC-072508
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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 16605-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

16605-99-5 / methyl 2-phenylbenzoate

Standard CAS: 16605-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16605-99-5
Multi CAS
No
Molecular Formula
C14H12O2
Molecular Weight
212.240000
Exact Mass
212.083730
SMILES
COC(=O)C1=CC=CC=C1C2=CC=CC=C2
InChI
InChI=1S/C14H12O2/c1-16-14(15)13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
InChIKey
WNAFVJVEADYQAI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.22
TPSA
26.3

LogP / Solubility

WLOGP
3.14
MLOGP
2.76
XLogP3
3.2
Consensus LogP
3.03
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

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

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