[ CAS No. 1510-25-4 ] {[proInfo.proName]}

Name: 1510-25-4|3-Isothiocyanato-1,1'-biphenyl|97%
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SKU: A123473
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3d Animation Molecule Structure of 1510-25-4

Structure of 1510-25-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1510-25-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1510-25-4 ]

SDS Specification

Alternatived Products of [ 1510-25-4 ]

Product Details of [ 1510-25-4 ]

CAS No. :	1510-25-4	MDL No. :	MFCD09025658
Formula :	C₁₃H₉NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YASUKDIZQBZXRW-UHFFFAOYSA-N
M.W :	211.28	Pubchem ID :	23424511
Synonyms :

Calculated chemistry of [ 1510-25-4 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.56
TPSA :	44.45 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.99
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00373 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000459 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00161 mg/ml ; 0.00000764 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.28

Safety of [ 1510-25-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1510-25-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 1510-25-4 ]
Downstream synthetic route of [ 1510-25-4 ]

[ 1510-25-4 ] Synthesis Path-Upstream 1~3

1
[ 2243-47-2 ]
[ 6160-65-2 ]
[ 1510-25-4 ]

Yield	Reaction Conditions	Operation in experiment
96%	With dmap In dichloromethane at 20℃; for 1 h; Inert atmosphere	To a stirred solution of biphenyl-3-ylamine (338 mg, 2 mmol) in DCM (5 mL), thiocarbonyldiimidazole (TCDI) (535 mg, 3 mmol) and DMAP (48.8 mg, 0.04 mmol) were added and the reaction mixture stirred at r.t under N₂for 1 h (until TLC showed no starting material remaining). The reaction mixture was then purified by a silica plug (DCM). The solvent was then removed in vacuo to leave a colourless oil (407 mg, 96percent). R_f: 0.86 (1:1 DCM/hex). ¹H NMR (CDCl₃): δ 7.16 (ddd, 1H, J 8, 2, 1 Hz, H6'), 7.34-7.48 (m, 6H, H4'', H5', H4', H3'', H5'', H2'), 7.52 (m, 2H, H2'', H6''). ¹³C NMR (CDCl₃): δ 124.4 (CH), 124.5 (CH), 126.2 (CH), 127.2 (CH), 128.2 (CH), 129.1 (CH), 130.0 (CH), 131.8 (C), 135.7 (NCS), 139.5 (C), 143.0 (C).

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 22, p. 6782 - 6787

2
[ 591-19-5 ]
[ 1510-25-4 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 22, p. 6782 - 6787

3
[ 98-80-6 ]
[ 1510-25-4 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 22, p. 6782 - 6787