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CAS 1079650-53-5 (R)-1-(3,4-DiMethylphenyl)ethanaMine hydrochloride molecular structure lightbox
CAS RN: 1079650-53-5

(R)-1-(3,4-DiMethylphenyl)ethanaMine hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250505 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1079650-53-5
  • Purity/Analytical Methods: >99.0%
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1079650-53-5 / (1R)-1-(3,4-dimethylphenyl)ethanamine;hydrochloride

1-(3,4-Dimethylphenyl)ethan-1-amine hydrochloride | 1-(3,4-DIMETHYLPHENYL)ETHANAMINE HYDROCHLORIDE | 1-(3,4-dimethylphenyl)ethanamine;hydrochloride

Standard CAS: 1079650-53-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1079650-53-5
Multi CAS
Yes
Molecular Formula
C10H16ClN
Molecular Weight
185.690000
Exact Mass
185.097127
SMILES
CC1=C(C=C(C=C1)[C@@H](C)N)C.Cl
InChI
InChI=1S/C10H15N.ClH/c1-7-4-5-10(9(3)11)6-8(7)2;/h4-6,9H,11H2,1-3H3;1H/t9-;/m1./s1
InChIKey
UQTBJFBMMKGXGS-SBSPUUFOSA-N
Synonyms
1-(3,4-Dimethylphenyl)ethan-1-amine hydrochloride 1-(3,4-DIMETHYLPHENYL)ETHANAMINE HYDROCHLORIDE 1-(3,4-dimethylphenyl)ethanamine;hydrochloride Benzenemethanamine, a,3,4-trimethyl-, hydrochloride 1-(3,4-Dimethylphenyl)ethan-1-amine HCl

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.77
TPSA
26.02

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
2.74
Consensus LogP
2.63
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

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)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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