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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.22	5.05	-40.82	3	3	1	54	194.254	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	4.72	-4.95	2	3	0	52	193.246	5	↓ MOL2 SDF SMILES Flexibase

Note Type	Comments	Provided By
Melting_Point	153-157?	Alfa-Aesar
Melting_Point	153-157°	Alfa-Aesar
Mp [°C]	154 - 157	Acros Organics
MP	155-156°	Fluorochem
Purity	99%	Fluorochem
H phrase	H315: Causes skin irritation	Acros Organics
H phrase	H315: Causes skin irritation; H319: Causes serious eye 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