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CAS 1031442-66-6 4-Benzyl-2-(hydroxymethyl)homomorpholine molecular structure lightbox
CAS RN: 1031442-66-6

4-Benzyl-2-(hydroxymethyl)homomorpholine

  • Product code: SSC-004578
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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: 0.1g, 0.25g, 5g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 1031442-66-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
5g >95% 2 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Beijing Inquiry

1031442-66-6 / (4-benzyl-1,4-oxazepan-2-yl)methanol

4-Benzyl-2-(hydroxymethyl)homomorpholine | (4-Benzyl-1,4-oxazepan-2-yl)methanol | MFCD14585013

Standard CAS: 1031442-66-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1031442-66-6
Multi CAS
Yes
Molecular Formula
C13H19NO2
Molecular Weight
221.290000
Exact Mass
221.141579
SMILES
C1CN(CC(OC1)CO)CC2=CC=CC=C2
InChI
InChI=1S/C13H19NO2/c15-11-13-10-14(7-4-8-16-13)9-12-5-2-1-3-6-12/h1-3,5-6,13,15H,4,7-11H2
InChIKey
ILNWBWLNHRKSFQ-UHFFFAOYSA-N
Synonyms
4-Benzyl-2-(hydroxymethyl)homomorpholine (4-Benzyl-1,4-oxazepan-2-yl)methanol MFCD14585013 SCHEMBL13229950 DTXSID00712333

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.16
TPSA
32.7

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.1
Consensus LogP
1.16
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-3.17

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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