2,2-Dimethyl-1,3-propanediamine - ≥98% , CAS No.7328-91-8

CAS: 7328-91-8 Cat. No.: D155089 Peso molecular: 102.18 Beilstein Registry Number: 4(3)595 Número EC: 230-819-0

GRADE & PURITY ≥98%

Synonyms

Ertapenem (INN) | G6M3PC2JB8 | Neopentyldiamine | 1,2-Diamino-2,2-dimethylpropane | CCG-37642 | 2,2 dimethyl-1,3-propanediamine | D1570 | DDHUNHGZUHZNKB-UHFFFAOYSA- | Neopentanediamine | 2,2-Dimethyl-1,3-propanediamine, 99% | NCI60_001478 | NSC 17719 | 2,

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ertapenem (INN) | G6M3PC2JB8 | Neopentyldiamine | 1, 2-Diamino-2, 2-dimethylpropane | CCG-37642 | 2, 2 dimethyl-1, 3-propanediamine | D1570 | DDHUNHGZUHZNKB-UHFFFAOYSA- | Neopentanediamine | 2, 2-Dimethyl-1, 3-propanediamine, 99% | NCI60_001478 | NSC 17719 | 2,

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504755555
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755555
• Sonrisas canónicas: CC(C)(CN)CN
• IUPAC Name: 2,2-dimethylpropane-1,3-diamine
• InChIKey: DDHUNHGZUHZNKB-UHFFFAOYSA-N
• INCHI: 1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3
• Isómeros SMILES: CC(C)(CN)CN
• Peso molecular: 102.18
• Beilstein: 4(3)595
• Reaxy-Rn: 1731901
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731901&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 Monoalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: Monoalkylamines
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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HOP-92 (41141 Activities)

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Hs-578T (29457 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: air sensitive
• Índice de refracción: 1.4566
• Punto de inflamación (°F): 47°C(lit.)
• Punto de inflamación (°C): 47°C(lit.)
• Punto de ebullición (°C): 152-154 °C
• Punto de fusión (°C): 29-31 °C
• Peso molecular: 102.180 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 102.116 Da
• Monoisotopic Mass: 102.116 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 44.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Han Xiangning, Lin Hong, Chen Xiangfeng, Wang Luefeng, Zhang Ziang, Wei Xiaojing, Sun Xun, Xie Hanyi, Pavase Tushar Ramesh, Cao Limin, Sui Jianxin.  (2023)  Amide-containing neoepitopes: the key factor in the preparation of hapten-specific antibodies and a strategy to overcome.  Frontiers in Immunology,      [PMID:37342337] [10.3389/fimmu.2023.1144020]

2. Desheng Su, Hualin Chen, Qihao Yang, Hao Liu, Mengting Lv, Yayun Zhao, Junjie Zhou, Qiuju Zhang, Zhiyi Lu, Liang Chen.  (2024)  Frustrated Lewis pairs on facet-engineered CeO2 boost the conversion of low-concentration CO2 into cyclic ureas with assistance of diamine platforms.  Journal of CO2 Utilization,      [PMID:] [10.1016/j.jcou.2024.102793]

3. Ze-Cheng Yao, Jing Chai, Tang Tang, Liang Ding, Zhe Jiang, Jiaju Fu, Xiaoxia Chang, Bingjun Xu, Liang Zhang, Jin-Song Hu, Li-Jun Wan.  (2025)  Manipulating hydrogenation pathways enables economically viable electrocatalytic aldehyde-to-alcohol valorization.  PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,  122  (8): (e2423542122).  [PMID:39977322] [10.1073/pnas.2423542122]