UCSF

ZINC16082627

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2008 11 No

Popular Name: 1-Butyl-2,3-dimethyl-1H-imidazol-3-ium chloride 1-Butyl-2,3-dimethyl-1H-imidazol…

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CAS Numbers: 227617-70-1 , 402846-78-0 , 410522-18-8 , 475575-45-2 , 765910-73-4 , 98892-75-2 , [227617-70-1] , [402846-78-0] , [475575-45-2] , [98892-75-2]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -1.82 8.15 -25.24 0 2 1 9 153.249 3 ↓
Ref Reference (pH 7) -1.82 8.17 -25.35 0 2 1 9 153.249 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 38 TCI
Melting_Point 48-50? Alfa-Aesar
Melting_Point 48-50° Alfa-Aesar
Melting_Point 89.5-93.2? Alfa-Aesar
Melting_Point 89.5-93.2° Alfa-Aesar
Purity 95% Fluorochem
MP 99 TCI
PUBCHEM_PATENT_ID EP0398358A2; EP0398358B1; EP0404179A1; EP0404179B1; EP0404188A1; EP0404188B1; US5041194; US5074973; US5135825 IBM Patent Data
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; 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 R21/22: Harmful in contact with skin and if swallowed. Acros Organics
R phrase R21/22: Harmful 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

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

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