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)	-0.33	-1.79	-4.94	2	2	0	40	154.256	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.33	-0.71	-96.86	2	2	-2	40	152.24	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.33	-1.25	-43.04	2	2	-1	40	153.248	3	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
BP [°C]	125 - 130 (p=2 torr)	Acros Organics
Boiling_Point	125-130?/12mm	Alfa-Aesar
Boiling_Point	125-130°/12mm	Alfa-Aesar
BP	130 / 2	TCI
Mp [°C]	38 - 43	Acros Organics
UniProt Database Links	3XYN2_VIBSX; 3XYN_ALCSP; ACCA_PEA; ACCD_PEA; ADPRH_MOUSE; ADPRH_RAT; AGLB_THENE; AGTA_DICDI; ALDO1_ARATH; ALDO2_ARATH; ALLB_ECOLI; APQ13_YEAST; APR1_ARATH; APR2_ARATH; APR3_ARATH; CATLL_FASHE; CBAD1_ARTSP; CBAD2_ARTSP; CHAC1_HUMAN; CUL1_HUMAN; CUL1_MOUSE	ChEBI
Melting_Point	40-43?	Alfa-Aesar
Melting_Point	40-43°	Alfa-Aesar
mp	42 - 44	MolMall (formerly Molecular Diversity Preservation International)
MP	42 °C	Fluorochem
MP	42°	Oakwood Chemical
MP	43	TCI
ALOGPS_SOLUBILITY	5.14e+00 g/l	DrugBank-experimental
Mp [°C]	82 - 86	Acros Organics
Melting_Point	82-84?	Alfa-Aesar
Melting_Point	82-84°	Alfa-Aesar
Purity	>99%	Fluorochem
Patent Database Links	EP1749533; EP1872792; US2004038934; US2004176570; US2005027009; US2006035295; US2006040943; US2006135759; US2007190069; US2008220536; WO2005110955; WO2007128983; WO2008151324	ChEBI
H phrase	H302: Harmful if swallowed	Acros Organics
H phrase	H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation	Acros Organics
H phrase	H302: Harmful if swallowed; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation	Acros Organics
H phrase	H319: Causes serious eye irritation	Acros Organics
H phrase	H319: Causes serious eye 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye	Acros Organics
P phrase	P302+ P352: IF ON SKIN: Wash with plenty of soap and water	Acros Organics
P phrase	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 for several minutes. Remove contact lenses, if present	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
R phrase	R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
Notes	Reagent for maintaining -SH groups in reduced state	Apollo Scientific Bioactives
S phrase	S24/25: Avoid contact with skin and eyes.	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
Patent Database Links	WO2007135242	ChEBI
Hazard	XN: Harmful	Acros Organics

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Synonyms (59)
Vendors (25)
Annotations (9)
Representations (3)
Notes (35)
Targets (0)
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