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CAS 1049722-10-2 ALLYL N-(4-AMINOBUTYL)CARBAMATE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1049722-10-2

ALLYL N-(4-AMINOBUTYL)CARBAMATE HYDROCHLORIDE

  • Product code: SSC-006713
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1049722-10-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g >97% 1 In Stock Hong Kong Inquiry

1049722-10-2 / prop-2-enyl N-(4-aminobutyl)carbamate;hydrochloride

N-Alloc-1,4-butandiamine hydrochloride | ALLYL (4-AMINOBUTYL)CARBAMATE HYDROCHLORIDE | MFCD06798160

Standard CAS: 1049722-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049722-10-2
Multi CAS
No
Molecular Formula
C8H17ClN2O2
Molecular Weight
208.680000
Exact Mass
208.097856
SMILES
C=CCOC(=O)NCCCCN.Cl
InChI
InChI=1S/C8H16N2O2.ClH/c1-2-7-12-8(11)10-6-4-3-5-9;/h2H,1,3-7,9H2,(H,10,11);1H
InChIKey
QEQBSZVBKDDMTE-UHFFFAOYSA-N
Synonyms
N-Alloc-1,4-butandiamine hydrochloride ALLYL (4-AMINOBUTYL)CARBAMATE HYDROCHLORIDE MFCD06798160 prop-2-enyl N-(4-aminobutyl)carbamate;hydrochloride (4-Aminobutyl)-carbamic acid allyl ester hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.08
TPSA
64.35

LogP / Solubility

WLOGP
1.06
MLOGP
0.93
XLogP3
1.06
Consensus LogP
1.02
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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