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CAS 691898-38-1 (2-Amino-2-iminoethyl)carbamic acid tert-butyl ester monohydrochloride molecular structure lightbox
CAS RN: 691898-38-1

(2-Amino-2-iminoethyl)carbamic acid tert-butyl ester monohydrochloride

  • Product code: SSC-178807
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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: 0.25g, 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 691898-38-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
1g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry
100g ≥95% 0 Out of Stock Beijing Inquiry

691898-38-1 / tert-butyl N-(2-amino-2-iminoethyl)carbamate;hydrochloride

Standard CAS: 691898-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
691898-38-1
Multi CAS
No
Molecular Formula
C7H16CLN3O2
Molecular Weight
209.670000
Exact Mass
209.093105
InChI
InChI=1S/C7H15N3O2.ClH/c1-7(2,3)12-6(11)10-4-5(8)9;/h4H2,1-3H3,(H3,8,9)(H,10,11);1H
InChIKey
KSWWOLRLNZUAKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
53.4
TPSA
88.2

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.87
Consensus LogP
0.84
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

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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