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CAS 1159825-06-5 3-Amino-2,2-difluoropropanoic acid hydrochloride molecular structure lightbox
CAS RN: 1159825-06-5

3-Amino-2,2-difluoropropanoic acid hydrochloride

  • Product code: SSC-015909
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1159825-06-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1159825-06-5 / 3-amino-2,2-difluoropropanoic acid;hydrochloride

3-amino-2,2-difluoropropanoic acid hydrochloride | RefChem:496880 | 850-043-1

Standard CAS: 1159825-06-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1159825-06-5
Multi CAS
Yes
Molecular Formula
C3H6ClF2NO2
Molecular Weight
161.530000
Exact Mass
161.005513
SMILES
C(C(C(=O)O)(F)F)N.Cl
InChI
InChI=1S/C3H5F2NO2.ClH/c4-3(5,1-6)2(7)8;/h1,6H2,(H,7,8);1H
InChIKey
YYNGRYXSTNHZQA-UHFFFAOYSA-N
Synonyms
3-amino-2,2-difluoropropanoic acid hydrochloride RefChem:496880 850-043-1 3-Amino-2,2-difluoropropionic acid hydrochloride 3-Amino-2,2-difluoro-propionic acid hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
28.89
TPSA
63.32

LogP / Solubility

WLOGP
0.09
MLOGP
0.07
XLogP3
0.09
Consensus LogP
0.08
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.02
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)
-3.64

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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