CAS RN: 1212186-90-7
(S)-1-(3,4-DiMethylphenyl)ethanaMine hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260207 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1212186-90-7
- Purity/Analytical Methods: >99.0%
1212186-90-7 / (1S)-1-(3,4-dimethylphenyl)ethanamine;hydrochloride
(1S)-1-(3,4-dimethylphenyl)ethan-1-amine | (S)-1-(3,4-DIMETHYLPHENYL)ETHAN-1-AMINE | (1S)-1-(3,4-dimethylphenyl)ethanamine
Basic Information
CAS
1212186-90-7
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-;/m0./s1
InChIKey
UQTBJFBMMKGXGS-FVGYRXGTSA-N
Synonyms
(1S)-1-(3,4-dimethylphenyl)ethan-1-amine
(S)-1-(3,4-DIMETHYLPHENYL)ETHAN-1-AMINE
(1S)-1-(3,4-dimethylphenyl)ethanamine
SCHEMBL13128971
AKOS015840084
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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