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CAS 1690037-61-6 (1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid molecular structure lightbox
CAS RN: 1690037-61-6

(1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

  • Product code: SSC-073649
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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: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • 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 1690037-61-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 0 Out of Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1690037-61-6 / trans-(1S,2S)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

Standard CAS: 1690037-61-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1690037-61-6
Multi CAS
No
Molecular Formula
C5H5F3O2
Molecular Weight
154.090000
Exact Mass
154.024164
SMILES
C1[C@@H]([C@H]1C(F)(F)F)C(=O)O
InChI
InChI=1S/C5H5F3O2/c6-5(7,8)3-1-2(3)4(9)10/h2-3H,1H2,(H,9,10)/t2-,3-/m0/s1
InChIKey
GSNLYQDUCHEFFQ-HRFVKAFMSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
25.29
TPSA
37.3

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
1.3
Consensus LogP
1.23
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Flammable Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501

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