[ CAS No. 14925-09-8 ]

Name: 14925-09-8|N-Methylbiphenyl-2-amine|98%
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COA NMR CNMR HPLC LC-MS

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CAS No. :	14925-09-8	MDL No. :	MFCD00179576
Formula :	C₁₃H₁₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CARILLOXVAEKID-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	12246986
Synonyms :

Calculated chemistry of [ 14925-09-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.18
TPSA :	12.03 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	3.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0374 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0656 mg/ml ; 0.000358 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.000813 mg/ml ; 0.00000444 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.41

Safety of [ 14925-09-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 14925-09-8 ]

* 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 [ 14925-09-8 ]
Downstream synthetic route of [ 14925-09-8 ]

[ 14925-09-8 ] Synthesis Path-Upstream 1~1

1
[ 14925-09-8 ]
[ 209984-30-5 ]

Reference： [1] Molecules, 2013, vol. 18, # 9, p. 10747 - 10767

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Yield	Reaction Conditions	Operation in experiment
1: 62% 2: 28%	With Dimethylammonium sulphite; zinc(II) chloride at 180℃; for 60h;
1: 28% 2: 62%	With Dimethylammonium sulphite; zinc(II) chloride at 180℃; for 60h;

Yield	Reaction Conditions	Operation in experiment
1: 11% 2: 6% 3: 17%	With sodium tetrahydroborate In methanol; diethyl ether at 5 - 10℃; Irradiation;
1: 17% 2: 11% 3: 6%	With sodium tetrahydroborate In methanol; diethyl ether at 5 - 10℃; Irradiation; other N-aroylanthranilic acids; various reagents; also in presence deuterated NaBH₄;

Yield	Reaction Conditions	Operation in experiment
1: 5% 2: 20% 3: 54%	With <(CH3)2NH2>2SO3 In water at 150℃; for 30h; sealed ampule, further sulfite;
1: 10% 2: 8% 3: 46%	With methylamine at 150℃; for 10h;
1: 10% 2: 46% 3: 8%	With methylamine at 150℃; for 10h;

Yield	Reaction Conditions	Operation in experiment
73%	With Dimethylammonium sulphite at 150℃; for 25h;
73%	With Dimethylammonium sulphite at 150℃; other 1-alkyl-2-benzylpyridinium salts;

[ CAS No. 14925-09-8 ]

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