UCSF

ZINC00330764

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 8 Yes

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) 2.70 -0.68 -3.15 0 1 0 13 192.443 0

Vendor Notes

Note Type Comments Provided By
BP 128 / 16 TCI
Boiling_Point 128?/16mm Alfa-Aesar
Mp [°C] 65 - 69 Acros Organics
MP 65-69 deg C Matrix Scientific
Melting_Point 65-69? lit. Alfa-Aesar
MP 65-69° Oakwood Chemical
MP 67 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H332: Harmful if inhaled; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P30 Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed. Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
melting_point Solid KeyOrganics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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

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