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CAS 1185302-59-3 3-ISOBUTYL MORPHOLINE HYDROCHLORIDE SALT molecular structure lightbox
CAS RN: 1185302-59-3

3-ISOBUTYL MORPHOLINE HYDROCHLORIDE SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250722 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1185302-59-3
  • Purity/Analytical Methods: >99.0%
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1185302-59-3 / 3-(2-methylpropyl)morpholine;hydrochloride

DTXSID30625023 | 3-(2-Methylpropyl)morpholine--hydrogen chloride (1/1) | RefChem:273844

Standard CAS: 1185302-59-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1185302-59-3
Multi CAS
No
Molecular Formula
C8H18ClNO
Molecular Weight
179.690000
Exact Mass
179.107692
SMILES
CC(C)CC1COCCN1.Cl
InChI
InChI=1S/C8H17NO.ClH/c1-7(2)5-8-6-10-4-3-9-8;/h7-9H,3-6H2,1-2H3;1H
InChIKey
GPKZEFWVDUMVMK-UHFFFAOYSA-N
Synonyms
DTXSID30625023 3-(2-Methylpropyl)morpholine--hydrogen chloride (1/1) RefChem:273844 DTXCID30575776 3-isobutylmorpholine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.31
TPSA
21.26

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
1.44
Consensus LogP
1.38
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-2.79

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] 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]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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