CAS RN: 1022915-31-6
(6R)-hexahydro-4-(phenylmethyl)-1,4-Oxazepin-6-ol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250427 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1022915-31-6
- Purity/Analytical Methods: >99.0%
1022915-31-6 / (6R)-4-benzyl-1,4-oxazepan-6-ol
4-benzyl-1,4-oxazepan-6-ol | 4-Benzyl-[1,4]oxazepan-6-ol | MFCD22201126
Basic Information
CAS
1022915-31-6
Multi CAS
Yes
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
SMILES
C1COC[C@@H](CN1CC2=CC=CC=C2)O
InChI
InChI=1S/C12H17NO2/c14-12-9-13(6-7-15-10-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m1/s1
InChIKey
SQZLCDHCXXQFNQ-GFCCVEGCSA-N
Synonyms
4-benzyl-1,4-oxazepan-6-ol
4-Benzyl-[1,4]oxazepan-6-ol
MFCD22201126
(S)-4-Benzyl-[1,4]oxazepan-6-ol
XQB91531
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.54
TPSA
32.7
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
0.8
Consensus LogP
0.82
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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