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CAS 175662-70-1 Benzyl 2-(4-(Aminomethyl)Phenyl)Acetate molecular structure lightbox
CAS RN: 175662-70-1

Benzyl 2-(4-(Aminomethyl)Phenyl)Acetate

  • Product code: SSC-077042
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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 175662-70-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

175662-70-1 / benzyl 2-[4-(aminomethyl)phenyl]acetate

Standard CAS: 175662-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175662-70-1
Multi CAS
No
Molecular Formula
C16H17NO2
Molecular Weight
255.310000
Exact Mass
255.125929
SMILES
C1=CC=C(C=C1)COC(=O)CC2=CC=C(C=C2)CN
InChI
InChI=1S/C16H17NO2/c17-11-14-8-6-13(7-9-14)10-16(18)19-12-15-4-2-1-3-5-15/h1-9H,10-12,17H2
InChIKey
KCDYAMNKSPGGDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.28
TPSA
52.32

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

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

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