Home Cart 0 Sign in  

[ CAS No. 412327-07-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 412327-07-2
Chemical Structure| 412327-07-2
Structure of 412327-07-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 412327-07-2 ]

Related Doc. of [ 412327-07-2 ]

Alternatived Products of [ 412327-07-2 ]

Product Details of [ 412327-07-2 ]

CAS No. :412327-07-2 MDL No. :MFCD06800897
Formula : C8H14Cl2N2O Boiling Point : -
Linear Structure Formula :- InChI Key :XMPHUNHAMDBTBE-UHFFFAOYSA-N
M.W : 225.12 Pubchem ID :22747476
Synonyms :

Calculated chemistry of [ 412327-07-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.34
TPSA : 47.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.381 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.327 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.559 mg/ml ; 0.00248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 412327-07-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 412327-07-2 ]

Aryls

Chemical Structure| 2393-23-9

[ 2393-23-9 ]

4-Methoxybenzylamine

Similarity: 0.88

Chemical Structure| 5071-96-5

[ 5071-96-5 ]

3-Methoxybenzylamine

Similarity: 0.88

Chemical Structure| 7149-10-2

[ 7149-10-2 ]

4-(Aminomethyl)-2-methoxyphenol hydrochloride

Similarity: 0.84

Chemical Structure| 6850-60-8

[ 6850-60-8 ]

(4-Ethoxyphenyl)methanamine

Similarity: 0.84

Chemical Structure| 6850-57-3

[ 6850-57-3 ]

(2-Methoxyphenyl)methanamine

Similarity: 0.84

Ethers

Chemical Structure| 2393-23-9

[ 2393-23-9 ]

4-Methoxybenzylamine

Similarity: 0.88

Chemical Structure| 5071-96-5

[ 5071-96-5 ]

3-Methoxybenzylamine

Similarity: 0.88

Chemical Structure| 7149-10-2

[ 7149-10-2 ]

4-(Aminomethyl)-2-methoxyphenol hydrochloride

Similarity: 0.84

Chemical Structure| 6850-60-8

[ 6850-60-8 ]

(4-Ethoxyphenyl)methanamine

Similarity: 0.84

Chemical Structure| 6850-57-3

[ 6850-57-3 ]

(2-Methoxyphenyl)methanamine

Similarity: 0.84

Amines

Chemical Structure| 2393-23-9

[ 2393-23-9 ]

4-Methoxybenzylamine

Similarity: 0.88

Chemical Structure| 5071-96-5

[ 5071-96-5 ]

3-Methoxybenzylamine

Similarity: 0.88

Chemical Structure| 7149-10-2

[ 7149-10-2 ]

4-(Aminomethyl)-2-methoxyphenol hydrochloride

Similarity: 0.84

Chemical Structure| 6850-60-8

[ 6850-60-8 ]

(4-Ethoxyphenyl)methanamine

Similarity: 0.84

Chemical Structure| 6850-57-3

[ 6850-57-3 ]

(2-Methoxyphenyl)methanamine

Similarity: 0.84

Hydrazines

Chemical Structure| 3290-99-1

[ 3290-99-1 ]

4-Methoxybenzohydrazide

Similarity: 0.77

Chemical Structure| 52068-30-1

[ 52068-30-1 ]

(4-(Benzyloxy)phenyl)hydrazine hydrochloride

Similarity: 0.70

Chemical Structure| 21018-13-3

[ 21018-13-3 ]

2-Ethoxybenzohydrazide

Similarity: 0.69

Chemical Structure| 936-02-7

[ 936-02-7 ]

2-Hydroxybenzohydrazide

Similarity: 0.66

Chemical Structure| 39232-91-2

[ 39232-91-2 ]

3-Methoxyphenylhydrazine hydrochloride

Similarity: 0.66