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CAS 1222781-70-5 ML 133 Hydrochloride molecular structure lightbox
CAS RN: 1222781-70-5

ML 133 Hydrochloride

  • Product code: SSC-025256
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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: 1g, 5g, 0.1g, 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 1222781-70-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Hong Kong Inquiry
5g >95% 4 In Stock Beijing Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry

1222781-70-5 / 1-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine;hydrochloride

Standard CAS: 1222781-70-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1222781-70-5
Multi CAS
No
Molecular Formula
C19H20ClNO
Molecular Weight
313.800000
Exact Mass
313.123342
SMILES
COC1=CC=C(C=C1)CNCC2=CC=CC3=CC=CC=C32.Cl
InChI
InChI=1S/C19H19NO.ClH/c1-21-18-11-9-15(10-12-18)13-20-14-17-7-4-6-16-5-2-3-8-19(16)17;/h2-12,20H,13-14H2,1H3;1H
InChIKey
NGQIBUUFXDPHKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
94.73
TPSA
21.26

LogP / Solubility

WLOGP
4.56
MLOGP
4.03
XLogP3
4.56
Consensus LogP
4.38
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501

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