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 | Shenzhen | Inquiry |
100364-10-1 / 3-[(2-methylpropan-2-yl)oxy]propan-1-amine
3-(tert-butoxy)propan-1-amine | O-T-BUTYLOXYPROPYLAMINE | 1-Propanamine, 3-(1,1-dimethylethoxy)-
Basic Information
CAS
100364-10-1
Multi CAS
No
Molecular Formula
C7H17NO
Molecular Weight
131.220000
Exact Mass
131.131014
SMILES
CC(C)(C)OCCCN
InChI
InChI=1S/C7H17NO/c1-7(2,3)9-6-4-5-8/h4-6,8H2,1-3H3
InChIKey
BZCSKDXOXIUCSS-UHFFFAOYSA-N
Synonyms
3-(tert-butoxy)propan-1-amine
O-T-BUTYLOXYPROPYLAMINE
1-Propanamine, 3-(1,1-dimethylethoxy)-
1-TERT-BUTOXY-3-PROPYLAMINE
3-[(2-methylpropan-2-yl)oxy]propan-1-amine
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.38
TPSA
35.25
LogP / Solubility
WLOGP
1.15
MLOGP
1
XLogP3
0.5
Consensus LogP
0.88
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
