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CAS 126317-99-5 2-(2,2-DIMETHYL-4-PHENYL-TETRAHYDRO-PYRAN-4-YL)-ETHYLAMINE molecular structure lightbox
CAS RN: 126317-99-5

2-(2,2-DIMETHYL-4-PHENYL-TETRAHYDRO-PYRAN-4-YL)-ETHYLAMINE

  • Product code: SSC-033348
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 126317-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 2 In Stock Shanghai Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 2 In Stock Shenzhen Inquiry
5g >95% 2 In Stock Shanghai Inquiry

126317-99-5 / 2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine

Standard CAS: 126317-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126317-99-5
Multi CAS
No
Molecular Formula
C15H23NO
Molecular Weight
233.350000
Exact Mass
233.177964
SMILES
CC1(CC(CCO1)(CCN)C2=CC=CC=C2)C
InChI
InChI=1S/C15H23NO/c1-14(2)12-15(8-10-16,9-11-17-14)13-6-4-3-5-7-13/h3-7H,8-12,16H2,1-2H3
InChIKey
YZLPLFKCBAIVRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.06
TPSA
35.25

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
2.4
Consensus LogP
2.59
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly 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)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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