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)	1.18	2.17	-3.39	3	2	0	38	108.144	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	1.98	-43.78	4	2	1	40	109.152	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
MP	176	TCI
Melting_Point	18-20?	Alfa-Aesar
Melting_Point	18-20°	Alfa-Aesar
Mp [°C]	19	Acros Organics
BP [°C]	238 - 241	Acros Organics
Boiling_Point	238-241?	Alfa-Aesar
Boiling_Point	238-241°	Alfa-Aesar
Mp [°C]	250 - 254	Acros Organics
MP	250-254°	Oakwood Chemical
MP	250...254	Enamine Building Blocks
UniProt Database Links	6HN3M_PSEFL; AAUA_ALCFA; AAUB_ALCFA; DTA_ARTSP; FSDH_RALPI; LAAA_PSEAZ; LAAA_PSEFS; NFDA_ARTPS; PAND_ECOLI; PAND_ECOLW; RACD_ANABR; RSAM_PSESP; SRR_ORYSJ	ChEBI
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Purity	95+%	Matrix Scientific
Purity	98%	Fluorochem
Melting_Point	ca 252? dec.	Alfa-Aesar
Melting_Point	ca 252° dec.	Alfa-Aesar
Patent Database Links	EP0937714; EP1083171; EP1408035; EP1760078; EP1889834; US2005000034; US2005159424; US2006058373; US2007185115; US2007197580; US2008275092; WO2006092032; WO2006102758; WO2006137083; WO2007105203	ChEBI
H phrase	H331: Toxic if inhaled	Acros Organics
H phrase	H331: Toxic if inhaled; H301: Toxic if swallowed; H311: Toxic in contact with skin; H341: Suspected of causing genetic defects; H350: May cause cancer; H317: May cause an allergic skin reaction; H315: Causes skin irritation; H319: Causes serious eye irrit	Acros Organics
H phrase	H372: Causes damage to organs through prolonged or repeated exposure	Acros Organics
H phrase	H372: Causes damage to organs through prolonged or repeated exposure; H319: Causes serious eye irritation; H341: Suspected of causing genetic defects; H350: May cause cancer; H331: Toxic if inhaled; H311: Toxic in contact with skin; H315: Causes skin irri	Acros Organics
Warnings	IRRITANT	Matrix Scientific
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; P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P304 + P340: IF INHALED:	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathi	Acros Organics
R phrase	R45: May cause cancer.	Acros Organics
R phrase	R45: May cause cancer.; R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R36/38: Irritating to eyes and skin.; R43: May cause sensitisation by skin contact.; R48/23/24/25: Toxic : danger of serious damage to health by prolonged expo	Acros Organics
S phrase	S53: Avoid exposure - obtain special instructions before use.	Acros Organics
S phrase	S53: Avoid exposure - obtain special instructions before use.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S61: Avoid release to the environment. Refer to special instructions / safety	Acros Organics
Hazard	T: Toxic	Acros Organics
Hazard	T: Toxic; N: Dangerous for the environment	Acros Organics

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6661295

Synonyms (27)
Vendors (45)
Annotations (14)
Representations (2)
Notes (32)
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Analogs (1)