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CAS 47017-04-9 Benzenemethanol, α-(1-aminoethyl)-3-(phenylmethoxy)-, [R-(R*,S*)]- (9CI) molecular structure lightbox
CAS RN: 47017-04-9

Benzenemethanol, α-(1-aminoethyl)-3-(phenylmethoxy)-, [R-(R*,S*)]- (9CI)

  • Product code: SSC-154072
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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 47017-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

47017-04-9 / (1R,2S)-2-amino-1-(3-phenylmethoxyphenyl)propan-1-ol

Standard CAS: 47017-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
47017-04-9
Multi CAS
No
Molecular Formula
C16H19NO2
Molecular Weight
257.330000
Exact Mass
257.141579
InChI
InChI=1S/C16H19NO2/c1-12(17)16(18)14-8-5-9-15(10-14)19-11-13-6-3-2-4-7-13/h2-10,12,16,18H,11,17H2,1H3/t12-,16-/m0/s1
InChIKey
KUROJUPTEJDZJB-LRDDRELGSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.83
TPSA
55.48

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2
Consensus LogP
2.33
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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