Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 86212-34-2 | MDL No. : | MFCD05150371 |
Formula : | C14H14Cl2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HHPPUZSHKRJDIW-UHFFFAOYSA-N |
M.W : | 281.18 | Pubchem ID : | 432152 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 76.14 |
TPSA : | 52.04 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 2.64 |
Log Po/w (XLOGP3) : | 2.66 |
Log Po/w (WLOGP) : | 3.04 |
Log Po/w (MLOGP) : | 3.45 |
Log Po/w (SILICOS-IT) : | 3.42 |
Consensus Log Po/w : | 3.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.55 |
Solubility : | 0.0784 mg/ml ; 0.000279 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.4 |
Solubility : | 0.111 mg/ml ; 0.000394 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.52 |
Solubility : | 0.000845 mg/ml ; 0.00000301 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.32 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | Stage #1: at 120℃; for 3 h; Stage #2: at 170℃; for 12 h; |
General procedure: This is an adapted protocol for previous research carried out bydifferent authors.8 A suspension of a previously distilled benzaldehyde1a–h (50 mmol) and ammonium acetate (150 mmol) washeated at 120 C, and stirred for 3 h. After this time, the reactionwas cooled to room temperature, and the gummy residue waswashed with hexane. The resulting crude was basified with anaqueous 4 M NaOH solution (pH >10) and extracted with Et2O(4 20 mL). The organic phases were combined, dried, and filtered,and the solvent was evaporated under reduced pressure.Without further purification, the resulting intermediate was suspendedin an aqueous 50percent H2SO4 solution (40 mL), and the mixturewas heated overnight at 170 C. The reaction was then cooleddown in an ice-bath with stirring, and H2O (20 mL) was slowlyadded. The resulting solution was warmed until room temperatureand extracted with Et2O (4 60 mL). The aqueous phase was thenneutralized with a concentrated aqueous ammonia solution, andthen extracted with Et2O (4 60 mL). The organic phases werecombined, dried, and filtered, and the solvent was evaporated underreduced pressure, to give the corresponding meso-diamine 2a–h as a white, yellow, or brown solid (40–98percent isolated yield,Table 1).4.2.3 meso-1,2-Bis(4-chlorophenyl)-1,2-ethanediamine 2c Yellow solid (3.43 g, 98percent isolated yield). Rf (60percent MeOH/EtOAc): 0.47; mp: 126-128 °C; IR (KBr): νmax/cm-1 3380, 2950, 1202, 1600, 980, and 820; δH (300.13 MHz, CDCl3, Me4Si): 1.53 (br s, 4H), 4.00 (s, 2H), 7.27-7.34 (m, 8H); δC (75.5 MHz, CDCl3, Me4Si): 62.0 (2CH), 128.5 (4CH), 128.9 (4CH), 133.4 (2C), 140.9 (2C); MS (ESI+, m/z): 281.0 [(M+H)+, 100percent]; HRMS (ESI+, m/z) calcd for C14H15Cl2N2 (M+H)+: 281.0607 found: 281.0592 (35Cl,35Cl), 283.0563 (35Cl,37Cl). |
[ 1391443-56-3 ]
(S)-1-(4-Chloro-2-methylphenyl)ethanamine hydrochloride
Similarity: 0.95
[ 1391435-45-2 ]
(R)-1-(4-Chloro-2-methylphenyl)ethanamine hydrochloride
Similarity: 0.95
[ 1448902-18-8 ]
(R)-1-(4-Chlorophenyl)propan-1-amine hydrochloride
Similarity: 0.93
[ 1191908-38-9 ]
6-Chloro-2,3-dihydro-1H-inden-1-amine hydrochloride
Similarity: 0.91
[ 1337048-94-8 ]
6-Chloro-1,2,3,4-tetrahydronaphthalen-1-amine
Similarity: 0.91
[ 1391443-56-3 ]
(S)-1-(4-Chloro-2-methylphenyl)ethanamine hydrochloride
Similarity: 0.95
[ 1391435-45-2 ]
(R)-1-(4-Chloro-2-methylphenyl)ethanamine hydrochloride
Similarity: 0.95
[ 1448902-18-8 ]
(R)-1-(4-Chlorophenyl)propan-1-amine hydrochloride
Similarity: 0.93
[ 1191908-38-9 ]
6-Chloro-2,3-dihydro-1H-inden-1-amine hydrochloride
Similarity: 0.91
[ 1337048-94-8 ]
6-Chloro-1,2,3,4-tetrahydronaphthalen-1-amine
Similarity: 0.91
[ 1391443-56-3 ]
(S)-1-(4-Chloro-2-methylphenyl)ethanamine hydrochloride
Similarity: 0.95
[ 1391435-45-2 ]
(R)-1-(4-Chloro-2-methylphenyl)ethanamine hydrochloride
Similarity: 0.95
[ 1448902-18-8 ]
(R)-1-(4-Chlorophenyl)propan-1-amine hydrochloride
Similarity: 0.93
[ 1191908-38-9 ]
6-Chloro-2,3-dihydro-1H-inden-1-amine hydrochloride
Similarity: 0.91
[ 1337048-94-8 ]
6-Chloro-1,2,3,4-tetrahydronaphthalen-1-amine
Similarity: 0.91