CAS RN: 1212991-78-0
(S)-1-(2,3-DiMethylphenyl)ethanaMine hydrochloride
- Product code: SSC-023169
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1212991-78-0 / (1S)-1-(2,3-dimethylphenyl)ethanamine;hydrochloride
(1S)-1-(2,3-dimethylphenyl)ethan-1-amine | (S)-1-(2,3-dimethylphenyl)ethan-1-amine | MFCD08057465
Basic Information
CAS
1212991-78-0
Multi CAS
Yes
Molecular Formula
C10H16ClN
Molecular Weight
185.690000
Exact Mass
185.097127
SMILES
CC1=C(C(=CC=C1)[C@H](C)N)C.Cl
InChI
InChI=1S/C10H15N/c1-7-5-4-6-10(8(7)2)9(3)11/h4-6,9H,11H2,1-3H3/t9-/m0/s1
InChIKey
BCMVLFXVTXOVBQ-VIFPVBQESA-N
Synonyms
(1S)-1-(2,3-dimethylphenyl)ethan-1-amine
(S)-1-(2,3-dimethylphenyl)ethan-1-amine
MFCD08057465
AKOS006283964
AKOS015840031
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
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