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 | Shanghai | Inquiry |
1212171-18-0 / (1S)-1-(4-butylphenyl)ethanamine
(1S)-1-(4-Butylphenyl)ethan-1-amine | (1S)-1-(4-butylphenyl)ethanamine | (S)-1-(4-Butylphenyl)ethanamine
Basic Information
CAS
1212171-18-0
Multi CAS
No
Molecular Formula
C12H19N
Molecular Weight
177.290000
Exact Mass
177.151750
SMILES
CCCCC1=CC=C(C=C1)[C@H](C)N
InChI
InChI=1S/C12H19N/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-10H,3-5,13H2,1-2H3/t10-/m0/s1
InChIKey
RBWVBFNOIKOLSE-JTQLQIEISA-N
Synonyms
(1S)-1-(4-Butylphenyl)ethan-1-amine
(1S)-1-(4-butylphenyl)ethanamine
(S)-1-(4-Butylphenyl)ethanamine
SCHEMBL29342569
MFCD06761795
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.66
TPSA
26.02
LogP / Solubility
WLOGP
3.05
MLOGP
2.68
XLogP3
3.1
Consensus LogP
2.94
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-1.64
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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![CAS 1212176-69-6 (1R,2S,4S)-2-AMINOBICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8127727.gif)
