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CAS 1185298-84-3 Methyl 3-(3-pyrrolidinyloxy)benzoate hydrochloride molecular structure lightbox
CAS RN: 1185298-84-3

Methyl 3-(3-pyrrolidinyloxy)benzoate hydrochloride

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Batchno.20250210 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1185298-84-3
  • Purity/Analytical Methods: >99.0%
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1185298-84-3 / methyl 3-pyrrolidin-3-yloxybenzoate;hydrochloride

methyl 3-(pyrrolidin-3-yloxy)benzoate hydrochloride | RefChem:815077 | 959-714-4

Standard CAS: 1185298-84-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1185298-84-3
Multi CAS
No
Molecular Formula
C12H16ClNO3
Molecular Weight
257.710000
Exact Mass
257.081871
SMILES
COC(=O)C1=CC(=CC=C1)OC2CCNC2.Cl
InChI
InChI=1S/C12H15NO3.ClH/c1-15-12(14)9-3-2-4-10(7-9)16-11-5-6-13-8-11;/h2-4,7,11,13H,5-6,8H2,1H3;1H
InChIKey
CSMHAEDONDAFFF-UHFFFAOYSA-N
Synonyms
methyl 3-(pyrrolidin-3-yloxy)benzoate hydrochloride RefChem:815077 959-714-4 METHYL 3-(3-PYRROLIDINYLOXY)BENZOATE HYDROCHLORIDE MFCD09997070

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.93
TPSA
47.56

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.64
Consensus LogP
1.58
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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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