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)	-0.08	-1.01	-7.52	2	2	0	43	73.095	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.24	-2.98	-3.47	2	2	0	44	73.095	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
BP [°C]	213	Acros Organics
Boiling_Point	213?	Alfa-Aesar
Boiling_Point	213°	Alfa-Aesar
ALOGPS_SOLUBILITY	3.64e+02 g/l	DrugBank-experimental
Melting_Point	76-79?	Alfa-Aesar
Melting_Point	76-79°	Alfa-Aesar
MP	78	TCI
Mp [°C]	79 - 83	Acros Organics
MP	80 - 83	Enamine Building Blocks
MP	80...83	Enamine Building Blocks
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	97%	Fluorochem
UniProt Database Links	AMIE_GEOSE; AMIE_HELPY; AMIE_RHOER; FMDA_METME; FMDA_SCHPO; TL5A_TACTR; TL5B_TACTR	ChEBI
Patent Database Links	EP0792876; EP0923986; EP1082115; EP1082313; EP1481673; EP1550658; EP1609776; GB2311523; GB2323842; GB2330834; US2002086902; US2003013725; US2003029712; US2003087402; US2004072816; US2005009814; US2005085555; US2005182113; US2006074084; US2007232672; US200	ChEBI
H phrase	H319: Causes serious eye irritation	Acros Organics
H phrase	H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin 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.

Synonyms (8)
Vendors (32)
Annotations (9)
Representations (2)
Notes (22)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (0)