UCSF

ZINC04269154

Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2005 11 No

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) -0.13 -0.58 -8.86 3 4 0 72 151.169 1
Ref Reference (pH 7) 0.75 2.53 -21.58 3 4 0 71 151.169 1
Mid Mid (pH 6-8) 0.75 2.46 -31.08 4 4 1 73 152.177 1
Mid Mid (pH 6-8) 0.75 2.19 -44.17 4 4 1 73 152.177 1
Lo Low (pH 4.5-6) -0.13 0.13 -30.52 4 4 1 73 152.177 1
Lo Low (pH 4.5-6) -0.13 1.04 -34.39 4 4 1 73 152.177 1

Vendor Notes

Note Type Comments Provided By
Melting_Point 88-92? Alfa-Aesar
Melting_Point 88-92° Alfa-Aesar
MP 92-94° Oakwood Chemical
MP 92-94°C Fluorochem
Mp [°C] 94 - 95 Acros Organics
Purity 95%+ Fluorochem
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H332: Harmful if inhaled; H319: Causes serious eye irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin Acros Organics
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 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
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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