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CAS 1210893-58-5 [4-(4-Chlorophenyl)oxan-4-yl]methanaminehydrochloride molecular structure lightbox
CAS RN: 1210893-58-5

[4-(4-Chlorophenyl)oxan-4-yl]methanaminehydrochloride

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Batchno.20260411 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1210893-58-5
  • Purity/Analytical Methods: >99.0%
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1210893-58-5 / [4-(4-chlorophenyl)oxan-4-yl]methanamine;hydrochloride

[4-(4-chlorophenyl)oxan-4-yl]methanamine hydrochloride | (4-(4-Chlorophenyl)tetrahydro-2H-pyran-4-yl)methanamine hydrochloride | MFCD11043049

Standard CAS: 1210893-58-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1210893-58-5
Multi CAS
No
Molecular Formula
C12H17Cl2NO
Molecular Weight
262.170000
Exact Mass
261.068720
SMILES
C1COCCC1(CN)C2=CC=C(C=C2)Cl.Cl
InChI
InChI=1S/C12H16ClNO.ClH/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12;/h1-4H,5-9,14H2;1H
InChIKey
IFEDKQOCMHFIRT-UHFFFAOYSA-N
Synonyms
[4-(4-chlorophenyl)oxan-4-yl]methanamine hydrochloride (4-(4-Chlorophenyl)tetrahydro-2H-pyran-4-yl)methanamine hydrochloride MFCD11043049 [4-(4-Chlorophenyl)oxan-4-yl]methanaminehydrochloride [4-(4-chlorophenyl)oxan-4-yl]methanamine;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.49
TPSA
35.25

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.77
Consensus LogP
2.66
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
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

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