UCSF

ZINC00409351

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 9 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) 2.23 2.21 -4.45 1 1 0 20 146.548 0

Vendor Notes

Note Type Comments Provided By
BP [°C] 102 (p=10 torr) Acros Organics
Mp [°C] 49 - 53 Acros Organics
Melting_Point 50-54? Alfa-Aesar
Melting_Point 50-54° Alfa-Aesar
MP 54 TCI
MP 54 - 56 Enamine Building Blocks
MP 54-56° Matrix Scientific
MP 54...56 Enamine Building Blocks
BP 84 / 4.4 TCI
Boiling_Point 84?/44mm Alfa-Aesar
Boiling_Point 84°/44mm Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Warnings Corrosive Matrix Scientific
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H312: Harmful in contact with skin; H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation Acros Organics
Warnings IRRITANT, IRRITANT-HARMFUL Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase 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
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.