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CAS 1187933-29-4 1-(4-Chloro-phenyl)-azetidine-3-carboxylic acid molecular structure lightbox
CAS RN: 1187933-29-4

1-(4-Chloro-phenyl)-azetidine-3-carboxylic acid

  • Product code: SSC-018878
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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 1187933-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1187933-29-4 / 1-(4-chlorophenyl)azetidine-3-carboxylic acid

1-(4-Chlorophenyl)azetidine-3-carboxylic acid | 1-(4-CHLORO-PHENYL)-AZETIDINE-3-CARBOXYLIC ACID | MFCD12913661

Standard CAS: 1187933-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187933-29-4
Multi CAS
No
Molecular Formula
C10H10ClNO2
Molecular Weight
211.640000
Exact Mass
211.040006
SMILES
C1C(CN1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C10H10ClNO2/c11-8-1-3-9(4-2-8)12-5-7(6-12)10(13)14/h1-4,7H,5-6H2,(H,13,14)
InChIKey
JZXZRZQJWQECTJ-UHFFFAOYSA-N
Synonyms
1-(4-Chlorophenyl)azetidine-3-carboxylic acid 1-(4-CHLORO-PHENYL)-AZETIDINE-3-CARBOXYLIC ACID MFCD12913661 1-(4-Chlorophenyl)-3-azetidinecarboxylic acid 1-(4-Chlorophenyl)azetidine-3-carboxylicacid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.79
TPSA
40.54

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
2
Consensus LogP
1.83
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.69

Drug-likeness / Medicinal Chemistry

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

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