UCSF

ZINC12336826

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2008 13 Yes

Popular Name: 3-(Trifluoromethyl)pyridine-2-carboxylic acid 3-(Trifluoromethyl)pyridine-2-ca…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 579525-46-5 , 87407-12-3 , [87407-12-3]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.57 3.13 -54.43 0 3 -1 53 190.1 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 107 - 109 Enamine Building Blocks
MP 107...109 Enamine Building Blocks
mp 116 - 117 MolMall (formerly Molecular Diversity Preservation International)
MP 117-118° Matrix Scientific
melting_point 120 - 122 KeyOrganics
Melting_Point 125-130? Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Matrix Scientific
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P340: IF INHALED: Remove to fresh air a Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.