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CAS 111043-49-3 1-[(4-Fluorophenyl)methyl]-3-azetidinol molecular structure lightbox
CAS RN: 111043-49-3

1-[(4-Fluorophenyl)methyl]-3-azetidinol

  • Product code: SSC-011930
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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 111043-49-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

111043-49-3 / 1-[(4-fluorophenyl)methyl]azetidin-3-ol

1-[(4-fluorophenyl)methyl]azetidin-3-ol | 1-[(4-Fluorophenyl)methyl]-3-azetidinol | 1-((4-Fluorophenyl)methyl)-3-azetidinol

Standard CAS: 111043-49-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111043-49-3
Multi CAS
No
Molecular Formula
C10H12FNO
Molecular Weight
181.210000
Exact Mass
181.090292
SMILES
C1C(CN1CC2=CC=C(C=C2)F)O
InChI
InChI=1S/C10H12FNO/c11-9-3-1-8(2-4-9)5-12-6-10(13)7-12/h1-4,10,13H,5-7H2
InChIKey
JKNYOFXNAYHDJV-UHFFFAOYSA-N
Synonyms
1-[(4-fluorophenyl)methyl]azetidin-3-ol 1-[(4-Fluorophenyl)methyl]-3-azetidinol 1-((4-Fluorophenyl)methyl)-3-azetidinol 1-((4-Fluorophenyl)methyl)azetidin-3-ol RefChem:418669

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.68
TPSA
23.47

LogP / Solubility

WLOGP
1
MLOGP
0.88
XLogP3
1
Consensus LogP
0.96
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
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)
-3.11

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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