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 | Beijing | Inquiry |
120350-37-0 / 1-(2,5-dimethylthiophen-3-yl)ethanamine
1-(2,5-dimethylthiophen-3-yl)ethan-1-amine | DTXSID20394296 | RefChem:222955
Basic Information
CAS
120350-37-0
Multi CAS
No
Molecular Formula
C8H13NS
Molecular Weight
155.260000
Exact Mass
155.076871
SMILES
CC1=CC(=C(S1)C)C(C)N
InChI
InChI=1S/C8H13NS/c1-5-4-8(6(2)9)7(3)10-5/h4,6H,9H2,1-3H3
InChIKey
FCVVALGYYCPMEM-UHFFFAOYSA-N
Synonyms
1-(2,5-dimethylthiophen-3-yl)ethan-1-amine
DTXSID20394296
RefChem:222955
DTXCID10345156
1-(2,5-dimethylthien-3-yl)ethanamine
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.4
TPSA
26.02
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
1.7
Consensus LogP
2.06
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-1.97
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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