CAS 646-19-5 1,7-Heptanediamine (HCID 69533)

Names & identifiers

Preferred name: 1,7-Heptanediamine
IUPAC: heptane-1,7-diamine
English name: 1,7-DIAMINOHEPTANE
Molecular formula: C7H18N2
Molecular weight: 130.23

Names & synonyms

1,7-Diaminoheptane646-19-51,7-HeptanediamineHeptamethylenediamine1,7-heptadiamine3011L9B20CDTXSID60214848NSC-45777RefChem:73668DTXCID90137339211-468-2Heptane-1,7-diamine

Show more names

Diaminoheptane1,7-DiaMinoheptane, 98% 25GRNSC 45777HEPTANEDIAMINE1,9-Diazanonane

MFCD00008246H2N(CH2)7NH2NSC457771,7-Diaminoheptane, 98%CHEMBL282421,7-DIAMINO-N-HEPTANEBDBM50216787D0094

Database identifiers

CAS: 646-19-5
PubChem CID: 69533
DTXSID: DTXSID60214848
ChEMBL: CHEMBL28242
UNII: 3011L9B20C
EC Number: 211-468-2
Nikkaji: J149.770G

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 52 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 9
Formal charge: 0
Complexity: 40.2

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 26 · 26-29 °C (lit.)
Boiling point: 223 · 223-225 °C (lit.)
Density: 0 · 0,86 g/cm3
Flash point: 190 °F · 190 °F
refractive index: 1.459 · 1.4590
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: 450 g/l · 450g/l
form: Crystalline Chunks
pka: 10.95 · 10.95±0.10(Predicted)
color: White to light yellow
Water Solubility: Soluble in water, ethanol, acetone, ether and benzene.
Sensitive: Air Sensitive
BRN: 1734159 · 1734159
InChI: 1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2
InChIKey: PWSKHLMYTZNYKO-UHFFFAOYSA-N
SMILES: NCCCCCCCN
CAS DataBase Reference: 646 · 646-19-5(CAS DataBase Reference)
FDA UNII: 3011 L9B20C · 3011L9B20C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3259 · UN 3259 8/PG 2
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29212900 · 29212900
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information1,7-Diaminoheptane: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3259 8/PG 2
hs_code: 29212900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications

Uses1,7-Diaminoheptane is used in the preparation of 7-amino-1-guanidinooctane and 1,7-diamino-trans-hept-3-ene, which is used as a deoxyhypusine synthase inhibitor.

Preparation methods · 1 item

PreparationStep 1 involves the hydroxylation of cycloheptane to cycloheptanol, catalyzed by enzyme p450 in the presence of the endogenous cofactor NADPH. Step 2 involves the oxidation of cycloheptanol to cycloheptanone, catalyzed by alcohol dehydrogenase (ADH) in the presence of NADP+, followed by the conversion of cycloheptanone to heptanolide by Baeyer-Villiger oxidase (BVMO). Heptanolide is then hydrolyzed by lactonease (Lac) to 7-hydroxyheptanoic acid, which is subsequently reduced to 1,7-heptanediol by CAR (with the aid of phosphoethyl ester transferase (SFP)) and endogenous aldehyde-ketone reductase (AKR). Step 3 involves two rounds of oxidation/amination reactions catalyzed by ChnD and TA: first, 1,7-heptanediol is oxidized to 7-hydroxyheptanal by ChnD, then amination with TA to 7-aminoheptanol, then oxidized again by ChnD to 7-aminoheptanal, and finally amination with TA to 1,7-diaminoheptane.