CAS 137605-80-2 3-(MORPHOLIN-4-YLMETHYL)BENZOIC ACID HYDROCHLORIDE HYDRATE molecular structure

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CAS RN: 137605-80-2

3-(MORPHOLIN-4-YLMETHYL)BENZOIC ACID HYDROCHLORIDE HYDRATE

Product code: SSC-047321

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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

Pack sizes on record: 0.25g, 1g, 5g, 10g, 25g
Available purity: >97%
Inventory rows with stock: 5
Bulk packaging: confirmed by inquiry

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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 137605-80-2
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
0.25g	>97%	3 In Stock	Shenzhen	Inquiry
1g	>97%	3 In Stock	Shenzhen	Inquiry
5g	>97%	3 In Stock	Shanghai	Inquiry
10g	>97%	3 In Stock	Beijing	Inquiry
25g	>97%	3 In Stock	Shenzhen	Inquiry

137605-80-2 / 3-(morpholin-4-ylmethyl)benzoic acid;hydrochloride

Standard CAS: 137605-80-2 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

137605-80-2

Multi CAS

Molecular Formula

C12H16ClNO3

Molecular Weight

257.710000

Exact Mass

257.081871

SMILES

C1COCCN1CC2=CC(=CC=C2)C(=O)O.Cl

InChI

InChI=1S/C12H15NO3.ClH/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13;/h1-3,8H,4-7,9H2,(H,14,15);1H

InChIKey

UOMMCPQFAXOMMO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.42

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

66.75

TPSA

49.77

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)

-2.86

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-3.06

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.13

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

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