CAS RN: 116861-31-5
N-BOC-3-CHLOROPROPYLAMINE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260323 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: SSC-016739
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: 0.25g, 1g, 5g, 10g
- 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.
116861-31-5 / tert-butyl N-(3-chloropropyl)carbamate
N-Boc-3-Chloropropylamine | DTXSID40448780 | RefChem:363484
Basic Information
CAS
116861-31-5
Multi CAS
No
Molecular Formula
C8H16ClNO2
Molecular Weight
193.670000
Exact Mass
193.086956
SMILES
CC(C)(C)OC(=O)NCCCCl
InChI
InChI=1S/C8H16ClNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
InChIKey
GLGLWGNZBMZWHG-UHFFFAOYSA-N
Synonyms
N-Boc-3-Chloropropylamine
DTXSID40448780
RefChem:363484
DTXCID80399601
tert-Butyl (3-chloropropyl)carbamate
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.57
TPSA
38.33
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
1.9
Consensus LogP
1.97
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-2.38
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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