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CAS 114012-42-9 3-phenyloxetane-3-carboxylic acid molecular structure lightbox
CAS RN: 114012-42-9

3-phenyloxetane-3-carboxylic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260228 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-013920
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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 114012-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

114012-42-9 / 3-phenyloxetane-3-carboxylic acid

3-PHENYLOXETANE-3-CARBOXYLIC ACID | 3-Oxetanecarboxylic acid, 3-phenyl- | MFCD20659492

Standard CAS: 114012-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114012-42-9
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
C1C(CO1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C10H10O3/c11-9(12)10(6-13-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKey
WOMJGOIQQFWNKL-UHFFFAOYSA-N
Synonyms
3-PHENYLOXETANE-3-CARBOXYLIC ACID 3-Oxetanecarboxylic acid, 3-phenyl- MFCD20659492 3-PHENYLOXETANE-3-CARBOXYLICACID SCHEMBL10535071

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.57
TPSA
46.53

LogP / Solubility

WLOGP
1.04
MLOGP
0.91
XLogP3
0.9
Consensus LogP
0.95
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-3.07

Drug-likeness / Medicinal Chemistry

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

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