UCSF

ZINC01683860

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 13 Yes

Popular Name: 4-tert-Butycyclohexanecarboxylic acid 4-tert-Butycyclohexanecarboxylic…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 5451-55-8 , 943-28-2 , 943-29-3 , 98-73-7 , [943-29-3]

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) 2.95 7.4 -46.08 0 2 -1 40 183.271 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 117 TCI
Melting_Point 164-168? Alfa-Aesar
Melting_Point 164-168° Alfa-Aesar
Mp [°C] 170 - 175 Acros Organics
Boiling_Point 280? dec. Alfa-Aesar
Boiling_Point 280° dec. Alfa-Aesar
Purity 95% Fluorochem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase 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

Activity (Go SEA)

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

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