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CAS 1203683-15-1 METHYL 4-(AZETIDIN-3-YL)BENZOATE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1203683-15-1

METHYL 4-(AZETIDIN-3-YL)BENZOATE HYDROCHLORIDE

  • Product code: SSC-021281
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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 1203683-15-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1203683-15-1 / methyl 4-(azetidin-3-yl)benzoate;hydrochloride

METHYL 4-(AZETIDIN-3-YL)BENZOATE HYDROCHLORIDE | RefChem:815987 | 857-558-0

Standard CAS: 1203683-15-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1203683-15-1
Multi CAS
No
Molecular Formula
C11H14ClNO2
Molecular Weight
227.690000
Exact Mass
227.071306
SMILES
COC(=O)C1=CC=C(C=C1)C2CNC2.Cl
InChI
InChI=1S/C11H13NO2.ClH/c1-14-11(13)9-4-2-8(3-5-9)10-6-12-7-10;/h2-5,10,12H,6-7H2,1H3;1H
InChIKey
MUGVJLYWPHZXCX-UHFFFAOYSA-N
Synonyms
METHYL 4-(AZETIDIN-3-YL)BENZOATE HYDROCHLORIDE RefChem:815987 857-558-0 METHYL 4-(AZETIDIN-3-YL)BENZOATE HCL MFCD08460694

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.64
TPSA
38.33

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.99

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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